#------------------------------------------------------------------------------
#$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001772
loop_
_publ_author_name
'Cuesta, Ana'
'De la Torre, Angeles G.'
'Losilla, Enrique R.'
'Peterson, Vanessa K.'
'Rejmak, Pawel'
'Ayuela, Andr\'es'
'Frontera, Carlos'
'Aranda, Miguel A. G.'
_publ_section_title
;
 Structure, Atomistic Simulations, and Phase Transition of Stoichiometric
 Yeelimite
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1680
_journal_paper_doi               10.1021/cm400129z
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Al6 Ca4 O16 S'
_chemical_formula_weight         610.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2c'
_symmetry_space_group_name_H-M   'P c c 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.0357(7)
_cell_length_b                   13.0350(7)
_cell_length_c                   9.16771(19)
_cell_measurement_temperature    298
_cell_volume                     1557.78(12)
_pd_block_id                     2012-07-25T10:13|REFINED_SOFTKLEIN_OR_phase2|||
_pd_phase_name                   'ORTHORHOMBIC Klein salt'
_cod_data_source_file            cm400129z_si_002.cif
_cod_data_source_block           REFINED_SOFTKLEIN_OR_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27 (182
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.3.1 from 2005-06-27 (385 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1557.78(6)
_cod_database_code               4001772
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z+1/2
3 +x,-y,+z+1/2
4 -x,-y,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
S S1 0.2691(7) 0.2693(7) 0.9654(10) 1.0 Uiso 0.0279(30) 4
O O1 0.6790(12) 0.2645(16) 0.6111(12) 1.0 Uiso 0.098(8) 4
O O2 0.8260(8) 0.2042(9) 0.4666(15) 1.0 Uiso 0.033(4) 4
O O3 0.7590(15) 0.3781(7) 0.4296(22) 1.0 Uiso 0.103(8) 4
O O4 0.6598(10) 0.2280(14) 0.3507(17) 1.0 Uiso 0.073(7) 4
Ca Ca1 0.0627(11) 0.2495(14) 0.1554(17) 1.0 Uiso 0.012(4) 4
Ca Ca2 0.2549(14) 0.9417(12) 0.2945(16) 1.0 Uiso 0.011(4) 4
Ca Ca3 0.2591(16) 0.5301(11) 0.2494(15) 1.0 Uiso 0.035(4) 4
Ca Ca4 0.4910(9) 0.2548(13) 0.2196(13) 1.0 Uiso 0.0126(26) 4
Al Al1 0.5 0.5 0.2242(15) 1.0 Uiso 0.005(4) 2
Al Al2 0.5 0.0 0.2466(12) 1.0 Uiso 0.016(8) 2
Al Al3 0.0 0.0 0.2292(15) 1.0 Uiso 0.021(5) 2
Al Al4 0.0 0.5 0.2011(11) 1.0 Uiso 0.026(8) 2
Al Al5 0.6269(7) 0.1202(7) -0.0036(10) 1.0 Uiso 0.005(5) 4
Al Al6 0.1238(6) 0.6282(7) 0.9519(8) 1.0 Uiso 0.007(6) 4
Al Al7 0.3708(6) 0.6293(7) 0.9760(13) 1.0 Uiso 0.0119(33) 4
Al Al8 0.1233(7) 0.8793(7) 0.9787(13) 1.0 Uiso -0.0006(26) 4
O O5 0.3983(10) 0.2439(6) 0.4338(11) 1.0 Uiso 0.027(6) 4
O O6 0.5628(6) 0.4028(5) 0.1320(13) 1.0 Uiso 0.013(5) 4
O O7 0.5457(8) 0.1035(5) 0.1446(11) 1.0 Uiso 0.032(5) 4
O O8 0.7546(5) 0.5910(9) 0.5102(9) 1.0 Uiso -0.0035(28) 4
O O9 0.5957(5) 0.4375(6) 0.8201(13) 1.0 Uiso 0.011(4) 4
O O10 0.8984(5) 0.4459(7) 0.7976(8) 1.0 Uiso 0.0075(35) 4
O O11 0.7539(6) 0.9027(10) 0.5520(10) 1.0 Uiso 0.018(4) 4
O O12 0.8916(5) 0.0345(7) 0.8323(14) 1.0 Uiso 0.013(4) 4
O O13 0.6069(5) 0.0378(8) 0.8490(11) 1.0 Uiso 0.024(5) 4
O O14 0.1050(11) 0.2433(6) 0.4026(11) 1.0 Uiso 0.027(6) 4
O O15 0.9646(7) 0.1066(5) 0.1224(14) 1.0 Uiso 0.014(4) 4
O O16 0.9571(7) 0.3947(5) 0.0996(8) 1.0 Uiso -0.0013(31) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
S 4.0
O 64.0
Ca 16.0
Al 24.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 110.0(5) 2_655 2_655 n
O1 S1 O3 110.1(5) 2_655 2_655 n
O1 S1 O4 109.3(5) 2_655 2_655 n
O1 S1 Ca1 83.8(6) 2_655 1_556 n
O1 S1 Ca2 115.5(8) 2_655 3_565 n
O2 S1 O3 109.5(5) 2_655 2_655 n
O2 S1 O4 108.2(4) 2_655 2_655 n
O2 S1 Ca1 42.3(6) 2_655 1_556 n
O2 S1 Ca2 57.7(6) 2_655 3_565 n
O3 S1 O4 109.7(5) 2_655 2_655 n
O3 S1 Ca1 89.4(8) 2_655 1_556 n
O3 S1 Ca2 134.2(8) 2_655 3_565 n
O4 S1 Ca1 150.1(7) 2_655 1_556 n
O4 S1 Ca2 51.6(7) 2_655 3_565 n
Ca1 S1 Ca2 98.58(33) 1_556 3_565 n
S1 O1 Ca4 141.1(9) 2_654 2_655 n
S1 O2 Ca1 112.0(8) 2_654 2_655 n
S1 O2 Ca2 94.1(7) 2_654 4_665 n
Ca1 O2 Ca2 149.1(6) 2_655 4_665 n
S1 O3 Ca3 134.3(12) 2_654 4_665 n
S1 O4 Ca2 100.6(8) 2_654 4_665 n
S1 O4 Ca4 145.1(9) 2_654 1_555 n
Ca2 O4 Ca4 114.0(6) 4_665 1_555 n
S1 Ca1 O2 25.67(23) 1_554 2_654 n
S1 Ca1 Al4 101.0(5) 1_554 1_555 n
S1 Ca1 Al6 102.0(5) 1_554 3_564 n
S1 Ca1 Al8 112.5(5) 1_554 4_564 n
S1 Ca1 O14 109.3(7) 1_554 1_555 n
S1 Ca1 O15 117.6(7) 1_554 1_455 n
S1 Ca1 O16 107.6(6) 1_554 1_455 n
O2 Ca1 Al4 119.0(7) 2_654 1_555 n
O2 Ca1 Al6 126.3(6) 2_654 3_564 n
O2 Ca1 Al8 88.0(5) 2_654 4_564 n
O2 Ca1 O14 124.3(8) 2_654 1_555 n
O2 Ca1 O15 92.5(7) 2_654 1_455 n
O2 Ca1 O16 113.5(7) 2_654 1_455 n
Al4 Ca1 Al6 58.9(4) 1_555 3_564 n
Al4 Ca1 Al8 111.5(4) 1_555 4_564 n
Al4 Ca1 O14 88.3(6) 1_555 1_555 n
Al4 Ca1 O15 131.9(6) 1_555 1_455 n
Al4 Ca1 O16 29.24(25) 1_555 1_455 n
Al6 Ca1 Al8 145.5(5) 3_564 4_564 n
Al6 Ca1 O14 31.47(28) 3_564 1_555 n
Al6 Ca1 O15 130.5(7) 3_564 1_455 n
Al6 Ca1 O16 86.1(6) 3_564 1_455 n
Al8 Ca1 O14 128.3(7) 4_564 1_555 n
Al8 Ca1 O15 28.86(28) 4_564 1_455 n
Al8 Ca1 O16 83.0(4) 4_564 1_455 n
O14 Ca1 O15 103.5(8) 1_555 1_455 n
O14 Ca1 O16 111.8(8) 1_555 1_455 n
O15 Ca1 O16 107.2(6) 1_455 1_455 n
S1 Ca2 O2 28.21(19) 3_564 4_665 n
S1 Ca2 O4 27.74(21) 3_564 4_665 n
S1 Ca2 Al2 102.0(5) 3_564 1_565 n
S1 Ca2 Al5 107.6(5) 3_564 2_665 n
S1 Ca2 Al5 99.9(5) 3_564 4_665 n
S1 Ca2 Al8 112.6(5) 3_564 3_574 n
S1 Ca2 O11 106.9(7) 3_564 2_654 n
S1 Ca2 O12 115.6(7) 3_564 2_664 n
S1 Ca2 O13 109.0(6) 3_564 2_664 n
O2 Ca2 O4 55.5(4) 4_665 4_665 n
O2 Ca2 Al2 128.2(6) 4_665 1_565 n
O2 Ca2 Al5 110.4(6) 4_665 2_665 n
O2 Ca2 Al5 120.4(6) 4_665 4_665 n
O2 Ca2 Al8 89.8(5) 4_665 3_574 n
O2 Ca2 O11 113.2(8) 4_665 2_654 n
O2 Ca2 O12 87.6(7) 4_665 2_664 n
O2 Ca2 O13 125.3(7) 4_665 2_664 n
O4 Ca2 Al2 78.7(5) 4_665 1_565 n
O4 Ca2 Al5 107.0(7) 4_665 2_665 n
O4 Ca2 Al5 75.2(5) 4_665 4_665 n
O4 Ca2 Al8 137.0(7) 4_665 3_574 n
O4 Ca2 O11 91.5(8) 4_665 2_654 n
O4 Ca2 O12 143.0(8) 4_665 2_664 n
O4 Ca2 O13 95.1(8) 4_665 2_664 n
Al2 Ca2 Al5 58.00(34) 1_565 2_665 n
Al2 Ca2 Al5 59.1(4) 1_565 4_665 n
Al2 Ca2 Al8 113.6(5) 1_565 3_574 n
Al2 Ca2 O11 88.3(6) 1_565 2_654 n
Al2 Ca2 O12 134.8(6) 1_565 2_664 n
Al2 Ca2 O13 29.51(28) 1_565 2_664 n
Al5 Ca2 Al5 114.8(6) 2_665 4_665 n
Al5 Ca2 Al8 58.25(33) 2_665 3_574 n
Al5 Ca2 O11 135.7(8) 2_665 2_654 n
Al5 Ca2 O12 86.2(5) 2_665 2_664 n
Al5 Ca2 O13 28.62(26) 2_665 2_664 n
Al5 Ca2 Al8 147.3(6) 4_665 3_574 n
Al5 Ca2 O11 31.46(31) 4_665 2_654 n
Al5 Ca2 O12 131.1(7) 4_665 2_664 n
Al5 Ca2 O13 86.8(6) 4_665 2_664 n
Al8 Ca2 O11 128.3(7) 3_574 2_654 n
Al8 Ca2 O12 29.34(28) 3_574 2_664 n
Al8 Ca2 O13 84.9(5) 3_574 2_664 n
O11 Ca2 O12 102.9(7) 2_654 2_664 n
O11 Ca2 O13 112.3(8) 2_654 2_664 n
O12 Ca2 O13 109.9(7) 2_664 2_664 n
O3 Ca3 Al1 104.1(9) 4_665 1_555 n
O3 Ca3 Al6 81.4(7) 4_665 3_564 n
O3 Ca3 Al7 116.8(8) 4_665 1_554 n
O3 Ca3 Al7 84.9(7) 4_665 3_564 n
O3 Ca3 O6 103.3(9) 4_665 4_665 n
O3 Ca3 O8 123.2(9) 4_665 2_654 n
O3 Ca3 O9 99.8(9) 4_665 2_654 n
O3 Ca3 O10 91.2(9) 4_665 2_654 n
Al1 Ca3 Al6 119.6(5) 1_555 3_564 n
Al1 Ca3 Al7 62.5(4) 1_555 1_554 n
Al1 Ca3 Al7 61.9(4) 1_555 3_564 n
Al1 Ca3 O6 33.00(26) 1_555 4_665 n
Al1 Ca3 O8 92.8(6) 1_555 2_654 n
Al1 Ca3 O9 32.29(29) 1_555 2_654 n
Al1 Ca3 O10 144.4(6) 1_555 2_654 n
Al6 Ca3 Al7 161.3(5) 3_564 1_554 n
Al6 Ca3 Al7 58.84(32) 3_564 3_564 n
Al6 Ca3 O6 152.6(7) 3_564 4_665 n
Al6 Ca3 O8 134.5(8) 3_564 2_654 n
Al6 Ca3 O9 87.3(5) 3_564 2_654 n
Al6 Ca3 O10 30.63(26) 3_564 2_654 n
Al7 Ca3 Al7 123.7(7) 1_554 3_564 n
Al7 Ca3 O6 32.89(25) 1_554 4_665 n
Al7 Ca3 O8 32.47(30) 1_554 2_654 n
Al7 Ca3 O9 93.3(6) 1_554 2_654 n
Al7 Ca3 O10 137.2(7) 1_554 2_654 n
Al7 Ca3 O6 94.3(6) 3_564 4_665 n
Al7 Ca3 O8 147.4(7) 3_564 2_654 n
Al7 Ca3 O9 30.37(28) 3_564 2_654 n
Al7 Ca3 O10 88.4(5) 3_564 2_654 n
O6 Ca3 O8 65.3(5) 4_665 2_654 n
O6 Ca3 O9 65.3(5) 4_665 2_654 n
O6 Ca3 O10 165.4(7) 4_665 2_654 n
O8 Ca3 O9 119.8(8) 2_654 2_654 n
O8 Ca3 O10 105.4(8) 2_654 2_654 n
O9 Ca3 O10 114.2(7) 2_654 2_654 n
O1 Ca4 O4 173.3(9) 2_654 1_555 n
O1 Ca4 Al1 89.3(7) 2_654 1_555 n
O1 Ca4 Al2 96.6(7) 2_654 1_555 n
O1 Ca4 Al5 105.6(6) 2_654 1_555 n
O1 Ca4 Al7 80.2(6) 2_654 3_564 n
O1 Ca4 Al7 101.6(6) 2_654 4_664 n
O1 Ca4 O5 82.8(6) 2_654 1_555 n
O1 Ca4 O6 100.7(7) 2_654 1_555 n
O1 Ca4 O7 102.3(8) 2_654 1_555 n
O1 Ca4 O9 73.9(7) 2_654 2_654 n
O4 Ca4 Al1 95.7(6) 1_555 1_555 n
O4 Ca4 Al2 78.2(6) 1_555 1_555 n
O4 Ca4 Al5 75.5(5) 1_555 1_555 n
O4 Ca4 Al7 98.2(5) 1_555 3_564 n
O4 Ca4 Al7 84.7(6) 1_555 4_664 n
O4 Ca4 O5 92.4(6) 1_555 1_555 n
O4 Ca4 O6 85.8(7) 1_555 1_555 n
O4 Ca4 O7 75.1(6) 1_555 1_555 n
O4 Ca4 O9 108.2(6) 1_555 2_654 n
Al1 Ca4 Al2 173.5(5) 1_555 1_555 n
Al1 Ca4 Al5 122.1(5) 1_555 1_555 n
Al1 Ca4 Al7 62.43(35) 1_555 3_564 n
Al1 Ca4 Al7 61.5(4) 1_555 4_664 n
Al1 Ca4 O5 94.0(6) 1_555 1_555 n
Al1 Ca4 O6 31.54(25) 1_555 1_555 n
Al1 Ca4 O7 152.3(6) 1_555 1_555 n
Al1 Ca4 O9 32.69(20) 1_555 2_654 n
Al2 Ca4 Al5 59.04(33) 1_555 1_555 n
Al2 Ca4 Al7 115.6(5) 1_555 3_564 n
Al2 Ca4 Al7 119.7(4) 1_555 4_664 n
Al2 Ca4 O5 83.9(5) 1_555 1_555 n
Al2 Ca4 O6 148.3(5) 1_555 1_555 n
Al2 Ca4 O7 28.50(26) 1_555 1_555 n
Al2 Ca4 O9 147.1(5) 1_555 2_654 n
Al5 Ca4 Al7 172.1(5) 1_555 3_564 n
Al5 Ca4 Al7 60.75(29) 1_555 4_664 n
Al5 Ca4 O5 142.5(7) 1_555 1_555 n
Al5 Ca4 O6 90.7(4) 1_555 1_555 n
Al5 Ca4 O7 30.53(25) 1_555 1_555 n
Al5 Ca4 O9 153.6(6) 1_555 2_654 n
Al7 Ca4 Al7 123.9(6) 3_564 4_664 n
Al7 Ca4 O5 31.73(27) 3_564 1_555 n
Al7 Ca4 O6 93.4(5) 3_564 1_555 n
Al7 Ca4 O7 143.9(7) 3_564 1_555 n
Al7 Ca4 O9 32.63(21) 3_564 2_654 n
Al7 Ca4 O5 154.8(7) 4_664 1_555 n
Al7 Ca4 O6 30.56(26) 4_664 1_555 n
Al7 Ca4 O7 91.3(4) 4_664 1_555 n
Al7 Ca4 O9 93.2(5) 4_664 2_654 n
O5 Ca4 O6 124.3(7) 1_555 1_555 n
O5 Ca4 O7 112.3(7) 1_555 1_555 n
O5 Ca4 O9 63.9(4) 1_555 2_654 n
O6 Ca4 O7 120.8(6) 1_555 1_555 n
O6 Ca4 O9 64.1(4) 1_555 2_654 n
O7 Ca4 O9 174.7(6) 1_555 2_654 n
Ca3 Al1 Ca3 171.6(7) 1_555 4_665 n
Ca3 Al1 Ca4 95.1(4) 1_555 1_555 n
Ca3 Al1 Ca4 85.0(4) 1_555 4_665 n
Ca3 Al1 O6 126.5(4) 1_555 1_555 n
Ca3 Al1 O6 58.4(4) 1_555 4_665 n
Ca3 Al1 O9 46.2(4) 1_555 2_654 n
Ca3 Al1 O9 128.2(5) 1_555 3_564 n
Ca3 Al1 Ca4 85.0(4) 4_665 1_555 n
Ca3 Al1 Ca4 95.1(4) 4_665 4_665 n
Ca3 Al1 O6 58.4(4) 4_665 1_555 n
Ca3 Al1 O6 126.5(4) 4_665 4_665 n
Ca3 Al1 O9 128.2(5) 4_665 2_654 n
Ca3 Al1 O9 46.2(4) 4_665 3_564 n
Ca4 Al1 Ca4 178.5(7) 1_555 4_665 n
Ca4 Al1 O6 43.8(4) 1_555 1_555 n
Ca4 Al1 O6 135.1(5) 1_555 4_665 n
Ca4 Al1 O9 60.6(4) 1_555 2_654 n
Ca4 Al1 O9 120.2(4) 1_555 3_564 n
Ca4 Al1 O6 135.1(5) 4_665 1_555 n
Ca4 Al1 O6 43.8(4) 4_665 4_665 n
Ca4 Al1 O9 120.2(4) 4_665 2_654 n
Ca4 Al1 O9 60.6(4) 4_665 3_564 n
O6 Al1 O6 121.5(8) 1_555 4_665 n
O6 Al1 O9 104.2(4) 1_555 2_654 n
O6 Al1 O9 104.6(5) 1_555 3_564 n
O6 Al1 O9 104.6(5) 4_665 2_654 n
O6 Al1 O9 104.2(4) 4_665 3_564 n
O9 Al1 O9 118.9(8) 2_654 3_564 n
Ca2 Al2 Ca2 164.8(7) 1_545 4_665 n
Ca2 Al2 Ca4 101.79(32) 1_545 1_555 n
Ca2 Al2 Ca4 79.37(32) 1_545 4_655 n
Ca2 Al2 O7 125.3(4) 1_545 1_555 n
Ca2 Al2 O7 64.2(5) 1_545 4_655 n
Ca2 Al2 O13 39.3(4) 1_545 2_654 n
Ca2 Al2 O13 129.2(5) 1_545 3_554 n
Ca2 Al2 Ca4 79.37(32) 4_665 1_555 n
Ca2 Al2 Ca4 101.79(32) 4_665 4_655 n
Ca2 Al2 O7 64.2(5) 4_665 1_555 n
Ca2 Al2 O7 125.3(4) 4_665 4_655 n
Ca2 Al2 O13 129.2(5) 4_665 2_654 n
Ca2 Al2 O13 39.3(4) 4_665 3_554 n
Ca4 Al2 Ca4 171.5(6) 1_555 4_655 n
Ca4 Al2 O7 37.1(4) 1_555 1_555 n
Ca4 Al2 O7 135.9(5) 1_555 4_655 n
Ca4 Al2 O13 74.4(4) 1_555 2_654 n
Ca4 Al2 O13 110.4(4) 1_555 3_554 n
Ca4 Al2 O7 135.9(5) 4_655 1_555 n
Ca4 Al2 O7 37.1(4) 4_655 4_655 n
Ca4 Al2 O13 110.4(4) 4_655 2_654 n
Ca4 Al2 O13 74.4(4) 4_655 3_554 n
O7 Al2 O7 115.2(7) 1_555 4_655 n
O7 Al2 O13 110.0(4) 1_555 2_654 n
O7 Al2 O13 103.4(4) 1_555 3_554 n
O7 Al2 O13 103.4(4) 4_655 2_654 n
O7 Al2 O13 110.0(4) 4_655 3_554 n
O13 Al2 O13 115.2(7) 2_654 3_554 n
O12 Al3 O12 114.9(7) 2_654 3_454 n
O12 Al3 O15 107.9(4) 2_654 1_455 n
O12 Al3 O15 106.9(4) 2_654 4_655 n
O12 Al3 O15 106.9(4) 3_454 1_455 n
O12 Al3 O15 107.9(4) 3_454 4_655 n
O15 Al3 O15 112.5(7) 1_455 4_655 n
Ca1 Al4 Ca1 165.8(6) 1_555 4_565 n
Ca1 Al4 O10 59.3(4) 1_555 2_654 n
Ca1 Al4 O10 129.5(4) 1_555 3_464 n
Ca1 Al4 O16 42.0(4) 1_555 1_455 n
Ca1 Al4 O16 127.7(5) 1_555 4_665 n
Ca1 Al4 O10 129.5(4) 4_565 2_654 n
Ca1 Al4 O10 59.3(4) 4_565 3_464 n
Ca1 Al4 O16 127.7(5) 4_565 1_455 n
Ca1 Al4 O16 42.0(4) 4_565 4_665 n
O10 Al4 O10 119.0(7) 2_654 3_464 n
O10 Al4 O16 101.3(4) 2_654 1_455 n
O10 Al4 O16 110.2(4) 2_654 4_665 n
O10 Al4 O16 110.2(4) 3_464 1_455 n
O10 Al4 O16 101.3(4) 3_464 4_665 n
O16 Al4 O16 115.7(7) 1_455 4_665 n
Ca2 Al5 Ca2 94.2(4) 2_644 4_665 n
Ca2 Al5 Ca4 168.9(5) 2_644 1_555 n
Ca2 Al5 O5 123.2(6) 2_644 2_654 n
Ca2 Al5 O7 128.8(5) 2_644 1_555 n
Ca2 Al5 O11 67.0(5) 2_644 3_564 n
Ca2 Al5 O13 38.1(4) 2_644 1_554 n
Ca2 Al5 Ca4 82.1(4) 4_665 1_555 n
Ca2 Al5 O5 126.7(6) 4_665 2_654 n
Ca2 Al5 O7 66.3(5) 4_665 1_555 n
Ca2 Al5 O11 42.7(5) 4_665 3_564 n
Ca2 Al5 O13 124.8(6) 4_665 1_554 n
Ca4 Al5 O5 66.6(5) 1_555 2_654 n
Ca4 Al5 O7 40.3(4) 1_555 1_555 n
Ca4 Al5 O11 115.2(5) 1_555 3_564 n
Ca4 Al5 O13 138.1(5) 1_555 1_554 n
O5 Al5 O7 105.0(6) 2_654 1_555 n
O5 Al5 O11 115.4(7) 2_654 3_564 n
O5 Al5 O13 106.6(6) 2_654 1_554 n
O7 Al5 O11 109.0(6) 1_555 3_564 n
O7 Al5 O13 116.0(6) 1_555 1_554 n
O11 Al5 O13 105.1(6) 3_564 1_554 n
Ca1 Al6 Ca3 88.1(4) 3_565 3_565 n
Ca1 Al6 O8 128.1(5) 3_565 2_655 n
Ca1 Al6 O10 63.3(5) 3_565 4_665 n
Ca1 Al6 O14 44.0(5) 3_565 3_565 n
Ca1 Al6 O16 125.8(5) 3_565 4_666 n
Ca3 Al6 O8 60.7(5) 3_565 2_655 n
Ca3 Al6 O10 44.0(5) 3_565 4_665 n
Ca3 Al6 O14 122.0(5) 3_565 3_565 n
Ca3 Al6 O16 131.0(5) 3_565 4_666 n
O8 Al6 O10 104.3(5) 2_655 4_665 n
O8 Al6 O14 118.2(7) 2_655 3_565 n
O8 Al6 O16 105.4(5) 2_655 4_666 n
O10 Al6 O14 107.3(5) 4_665 3_565 n
O10 Al6 O16 115.9(6) 4_665 4_666 n
O14 Al6 O16 106.3(6) 3_565 4_666 n
Ca3 Al7 Ca3 92.2(4) 1_556 3_565 n
Ca3 Al7 Ca4 174.8(6) 1_556 3_565 n
Ca3 Al7 Ca4 84.3(5) 1_556 4_666 n
Ca3 Al7 O5 131.2(6) 1_556 3_565 n
Ca3 Al7 O6 58.4(5) 1_556 4_666 n
Ca3 Al7 O8 46.3(5) 1_556 2_655 n
Ca3 Al7 O9 124.3(5) 1_556 4_665 n
Ca3 Al7 Ca4 92.9(5) 3_565 3_565 n
Ca3 Al7 Ca4 168.0(4) 3_565 4_666 n
Ca3 Al7 O5 123.7(6) 3_565 3_565 n
Ca3 Al7 O6 126.5(5) 3_565 4_666 n
Ca3 Al7 O8 61.0(5) 3_565 2_655 n
Ca3 Al7 O9 43.1(5) 3_565 4_665 n
Ca4 Al7 Ca4 90.8(4) 3_565 4_666 n
Ca4 Al7 O5 44.5(5) 3_565 3_565 n
Ca4 Al7 O6 118.5(5) 3_565 4_666 n
Ca4 Al7 O8 136.7(6) 3_565 2_655 n
Ca4 Al7 O9 60.5(5) 3_565 4_665 n
Ca4 Al7 O5 66.1(5) 4_666 3_565 n
Ca4 Al7 O6 42.5(4) 4_666 4_666 n
Ca4 Al7 O8 122.2(6) 4_666 2_655 n
Ca4 Al7 O9 131.5(5) 4_666 4_665 n
O5 Al7 O6 108.2(6) 3_565 4_666 n
O5 Al7 O8 120.6(6) 3_565 2_655 n
O5 Al7 O9 104.1(6) 3_565 4_665 n
O6 Al7 O8 104.6(6) 4_666 2_655 n
O6 Al7 O9 115.9(5) 4_666 4_665 n
O8 Al7 O9 104.0(6) 2_655 4_665 n
Ca1 Al8 Ca2 163.5(4) 4_566 3_575 n
Ca1 Al8 O11 123.8(6) 4_566 2_655 n
Ca1 Al8 O12 127.3(5) 4_566 4_665 n
Ca1 Al8 O14 68.9(5) 4_566 3_565 n
Ca1 Al8 O15 38.8(4) 4_566 4_666 n
Ca2 Al8 O11 66.9(5) 3_575 2_655 n
Ca2 Al8 O12 39.5(4) 3_575 4_665 n
Ca2 Al8 O14 120.1(6) 3_575 3_565 n
Ca2 Al8 O15 129.8(5) 3_575 4_666 n
O11 Al8 O12 106.3(6) 2_655 4_665 n
O11 Al8 O14 115.5(6) 2_655 3_565 n
O11 Al8 O15 106.8(6) 2_655 4_666 n
O12 Al8 O14 105.2(6) 4_665 3_565 n
O12 Al8 O15 115.7(5) 4_665 4_666 n
O14 Al8 O15 107.7(6) 3_565 4_666 n
Ca4 O5 Al5 115.8(7) 1_555 2_655 n
Ca4 O5 Al7 103.8(6) 1_555 3_564 n
Al5 O5 Al7 140.3(8) 2_655 3_564 n
Ca3 O6 Ca4 119.0(6) 4_665 1_555 n
Ca3 O6 Al1 88.6(5) 4_665 1_555 n
Ca3 O6 Al7 88.7(6) 4_665 4_664 n
Ca4 O6 Al1 104.6(5) 1_555 1_555 n
Ca4 O6 Al7 107.0(6) 1_555 4_664 n
Al1 O6 Al7 145.2(6) 1_555 4_664 n
Ca4 O7 Al2 114.4(5) 1_555 1_555 n
Ca4 O7 Al5 109.2(5) 1_555 1_555 n
Al2 O7 Al5 136.4(6) 1_555 1_555 n
Ca3 O8 Al6 116.8(7) 2_655 2_654 n
Ca3 O8 Al7 101.3(7) 2_655 2_654 n
Al6 O8 Al7 136.1(7) 2_654 2_654 n
Ca3 O9 Ca4 132.6(7) 2_655 2_655 n
Ca3 O9 Al1 101.5(6) 2_655 2_655 n
Ca3 O9 Al7 106.5(6) 2_655 4_665 n
Ca4 O9 Al1 86.7(4) 2_655 2_655 n
Ca4 O9 Al7 86.9(5) 2_655 4_665 n
Al1 O9 Al7 147.0(6) 2_655 4_665 n
Ca3 O10 Al4 112.1(6) 2_655 2_655 n
Ca3 O10 Al6 105.3(6) 2_655 4_665 n
Al4 O10 Al6 140.0(6) 2_655 4_665 n
Ca2 O11 Al5 105.8(7) 2_655 3_565 n
Ca2 O11 Al8 117.1(7) 2_655 2_654 n
Al5 O11 Al8 135.7(7) 3_565 2_654 n
Ca2 O12 Al3 117.0(6) 2_645 2_655 n
Ca2 O12 Al8 111.1(6) 2_645 4_665 n
Al3 O12 Al8 131.4(6) 2_655 4_665 n
Ca2 O13 Al2 111.2(6) 2_645 2_655 n
Ca2 O13 Al5 113.3(6) 2_645 1_556 n
Al2 O13 Al5 134.9(6) 2_655 1_556 n
Ca1 O14 Al6 104.5(6) 1_555 3_564 n
Ca1 O14 Al8 116.6(7) 1_555 3_564 n
Al6 O14 Al8 138.3(7) 3_564 3_564 n
Ca1 O15 Al3 115.1(5) 1_655 1_655 n
Ca1 O15 Al8 112.4(6) 1_655 4_664 n
Al3 O15 Al8 132.1(6) 1_655 4_664 n
Ca1 O16 Al4 108.8(5) 1_655 1_655 n
Ca1 O16 Al6 112.2(6) 1_655 4_664 n
Al4 O16 Al6 137.9(6) 1_655 4_664 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4987(33) 2_655 n
S1 O2 1.5027(32) 2_655 n
S1 O3 1.5004(33) 2_655 n
S1 O4 1.5016(33) 2_655 n
S1 Ca1 3.216(16) 1_556 n
S1 Ca2 3.171(18) 3_565 n
S1 Ca3 3.282(16) 3_565 n
O1 S1 1.4987(33) 2_654 n
O1 Ca4 2.432(16) 2_655 n
O2 S1 1.5027(32) 2_654 n
O2 Ca1 2.334(20) 2_655 n
O2 Ca2 2.687(22) 4_665 n
O3 S1 1.5004(33) 2_654 n
O3 Ca3 2.054(20) 4_665 n
O4 S1 1.5016(33) 2_654 n
O4 Ca2 2.530(23) 4_665 n
O4 Ca4 2.532(15) 1_555 n
Ca1 S1 3.216(16) 1_554 n
Ca1 O2 2.334(20) 2_654 n
Ca1 Al3 3.421(17) 1_555 n
Ca1 Al4 3.391(18) 1_555 n
Ca1 Al6 3.251(18) 3_564 n
Ca1 Al6 3.454(17) 4_564 n
Ca1 Al8 3.497(19) 3_564 n
Ca1 Al8 3.365(19) 4_564 n
Ca1 O10 2.916(20) 2_654 n
Ca1 O14 2.334(18) 1_555 n
Ca1 O14 3.187(18) 2_554 n
Ca1 O15 2.279(19) 1_455 n
Ca1 O16 2.396(18) 1_455 n
Ca2 S1 3.171(18) 3_564 n
Ca2 O2 2.687(22) 4_665 n
Ca2 O4 2.530(23) 4_665 n
Ca2 Ca4 4.244(21) 4_665 n
Ca2 Al2 3.314(18) 1_565 n
Ca2 Al3 3.460(18) 1_565 n
Ca2 Al5 3.349(18) 2_665 n
Ca2 Al5 3.240(19) 4_665 n
Ca2 Al8 3.462(19) 1_554 n
Ca2 Al8 3.351(19) 3_574 n
Ca2 O7 2.999(21) 4_665 n
Ca2 O11 2.284(19) 2_654 n
Ca2 O11 3.114(19) 4_675 n
Ca2 O12 2.286(19) 2_664 n
Ca2 O13 2.250(19) 2_664 n
Ca3 S1 3.282(16) 3_564 n
Ca3 O3 2.054(20) 4_665 n
Ca3 Ca4 4.307(20) 4_665 n
Ca3 Al1 3.174(21) 1_555 n
Ca3 Al4 3.429(21) 1_555 n
Ca3 Al6 3.490(19) 1_554 n
Ca3 Al6 3.288(19) 3_564 n
Ca3 Al7 3.174(20) 1_554 n
Ca3 Al7 3.279(20) 3_564 n
Ca3 O6 2.704(22) 4_665 n
Ca3 O8 2.339(17) 2_654 n
Ca3 O8 2.870(18) 4_665 n
Ca3 O9 2.337(21) 2_654 n
Ca3 O10 2.370(21) 2_654 n
Ca4 O1 2.432(16) 2_654 n
Ca4 O4 2.532(15) 1_555 n
Ca4 Ca2 4.244(21) 4_665 n
Ca4 Ca3 4.307(20) 4_665 n
Ca4 Al1 3.198(16) 1_555 n
Ca4 Al2 3.333(16) 1_555 n
Ca4 Al5 3.226(16) 1_555 n
Ca4 Al5 3.447(16) 2_655 n
Ca4 Al7 3.203(17) 3_564 n
Ca4 Al7 3.243(17) 4_664 n
Ca4 O5 2.310(16) 1_555 n
Ca4 O5 2.995(16) 2_654 n
Ca4 O6 2.289(18) 1_555 n
Ca4 O7 2.208(18) 1_555 n
Ca4 O9 2.792(18) 2_654 n
Al1 Ca3 3.174(21) 1_555 n
Al1 Ca3 3.174(21) 4_665 n
Al1 Ca4 3.198(16) 1_555 n
Al1 Ca4 3.198(16) 4_665 n
Al1 O6 1.729(4) 1_555 n
Al1 O6 1.729(4) 4_665 n
Al1 O9 1.730(4) 2_654 n
Al1 O9 1.730(4) 3_564 n
Al2 Ca2 3.314(18) 1_545 n
Al2 Ca2 3.314(18) 4_665 n
Al2 Ca4 3.333(16) 1_555 n
Al2 Ca4 3.333(16) 4_655 n
Al2 O7 1.747(4) 1_555 n
Al2 O7 1.747(4) 4_655 n
Al2 O13 1.751(4) 2_654 n
Al2 O13 1.751(4) 3_554 n
Al3 Ca1 3.421(17) 1_555 n
Al3 Ca1 3.421(17) 4_555 n
Al3 Ca2 3.460(18) 1_545 n
Al3 Ca2 3.460(18) 4_565 n
Al3 O12 1.759(4) 2_654 n
Al3 O12 1.759(4) 3_454 n
Al3 O15 1.761(4) 1_455 n
Al3 O15 1.761(4) 4_655 n
Al4 Ca1 3.391(18) 1_555 n
Al4 Ca1 3.391(18) 4_565 n
Al4 Ca3 3.429(21) 1_555 n
Al4 Ca3 3.429(21) 4_565 n
Al4 O10 1.742(4) 2_654 n
Al4 O10 1.742(4) 3_464 n
Al4 O16 1.750(4) 1_455 n
Al4 O16 1.750(4) 4_665 n
Al5 Ca2 3.349(18) 2_644 n
Al5 Ca2 3.240(19) 4_665 n
Al5 Ca4 3.226(16) 1_555 n
Al5 Ca4 3.447(16) 2_654 n
Al5 O5 1.743(6) 2_654 n
Al5 O7 1.735(6) 1_555 n
Al5 O11 1.758(6) 3_564 n
Al5 O13 1.746(6) 1_554 n
Al6 Ca1 3.251(18) 3_565 n
Al6 Ca1 3.454(17) 4_566 n
Al6 Ca3 3.490(19) 1_556 n
Al6 Ca3 3.288(19) 3_565 n
Al6 O8 1.741(6) 2_655 n
Al6 O10 1.737(6) 4_665 n
Al6 O14 1.753(6) 3_565 n
Al6 O16 1.742(6) 4_666 n
Al7 Ca3 3.174(20) 1_556 n
Al7 Ca3 3.279(20) 3_565 n
Al7 Ca4 3.203(17) 3_565 n
Al7 Ca4 3.243(17) 4_666 n
Al7 O5 1.735(6) 3_565 n
Al7 O6 1.724(6) 4_666 n
Al7 O8 1.737(6) 2_655 n
Al7 O9 1.730(6) 4_665 n
Al8 Ca1 3.497(19) 3_565 n
Al8 Ca1 3.365(19) 4_566 n
Al8 Ca2 3.462(19) 1_556 n
Al8 Ca2 3.351(19) 3_575 n
Al8 O11 1.763(6) 2_655 n
Al8 O12 1.761(6) 4_665 n
Al8 O14 1.760(6) 3_565 n
Al8 O15 1.756(6) 4_666 n
O5 Ca4 2.310(16) 1_555 n
O5 Ca4 2.995(16) 2_655 n
O5 Al5 1.743(6) 2_655 n
O5 Al7 1.735(6) 3_564 n
O6 Ca3 2.704(22) 4_665 n
O6 Ca4 2.289(18) 1_555 n
O6 Al1 1.729(4) 1_555 n
O6 Al7 1.724(6) 4_664 n
O7 Ca2 2.999(21) 4_665 n
O7 Ca4 2.208(18) 1_555 n
O7 Al2 1.747(4) 1_555 n
O7 Al5 1.735(6) 1_555 n
O8 Ca3 2.339(17) 2_655 n
O8 Ca3 2.870(18) 4_665 n
O8 Al6 1.741(6) 2_654 n
O8 Al7 1.737(6) 2_654 n
O9 Ca3 2.337(21) 2_655 n
O9 Ca4 2.792(18) 2_655 n
O9 Al1 1.730(4) 2_655 n
O9 Al7 1.730(6) 4_665 n
O10 Ca1 2.916(20) 2_655 n
O10 Ca3 2.370(21) 2_655 n
O10 Al4 1.742(4) 2_655 n
O10 Al6 1.737(6) 4_665 n
O11 Ca2 2.284(19) 2_655 n
O11 Ca2 3.114(19) 4_675 n
O11 Al5 1.758(6) 3_565 n
O11 Al8 1.763(6) 2_654 n
O12 Ca2 2.286(19) 2_645 n
O12 Al3 1.759(4) 2_655 n
O12 Al8 1.761(6) 4_665 n
O13 Ca2 2.250(19) 2_645 n
O13 Al2 1.751(4) 2_655 n
O13 Al5 1.746(6) 1_556 n
O14 Ca1 2.334(18) 1_555 n
O14 Ca1 3.187(18) 2_555 n
O14 Al6 1.753(6) 3_564 n
O14 Al8 1.760(6) 3_564 n
O15 Ca1 2.279(19) 1_655 n
O15 Al3 1.761(4) 1_655 n
O15 Al8 1.756(6) 4_664 n
O16 Ca1 2.396(18) 1_655 n
O16 Al4 1.750(4) 1_655 n
O16 Al6 1.742(6) 4_664 n
loop_
_pd_block_diffractogram_id
2012-07-25T10:13|REFINED_SOFTKLEIN_OR_H_01||
2012-07-25T10:13|REFINED_SOFTKLEIN_OR_H_02||X
loop_
_cod_related_entry_database
_cod_related_entry
_cod_related_entry_description
TCOD 20000097 'DFT optimised structure from the same publication'
TCOD 20000098 'DFT optimised structure from the same publication'
TCOD 20000099 'DFT optimised structure from the same publication'
TCOD 20000100 'DFT optimised structure from the same publication'