#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101606.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_8101606
loop_
_publ_author_name
'Z\"urcher, Fabio'
'Nesper, Reinhard'
_publ_section_title
;
Crystal structure of two tri(barium, calcium) tetragermanides, 
Ba~2.82~Ca~0.18~Ge~4~ and Ba~2.89~Ca~0.11~Ge~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_page_last               418
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         Ba2.89Ca0.11Ge4
_chemical_formula_sum            'Ba2.89 Ca0.11 Ge4'
_chemical_formula_weight         692.65
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7838(2)
_cell_length_b                   12.1818(2)
_cell_length_c                   12.0605(1)
_cell_measurement_temperature    298(2)
_cell_volume                     1731.26(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.315
_refine_ls_R_factor_obs          0.0339
_refine_ls_wR_factor_obs         0.0714
_cod_database_code               8101606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0133(2) 0.0150(2) 0.0243(2) 0.000 0.000 0.000
Ba2 0.01129(19) 0.0134(2) 0.0247(2) 0.000 0.000 0.000
Ba3 0.0131(2) 0.0134(2) 0.0137(2) 0.000 0.000 0.000
Ca3 0.0131(2) 0.0134(2) 0.0137(2) 0.000 0.000 0.000
Ba4 0.0115(2) 0.0152(2) 0.0127(2) 0.000 0.000 0.000
Ca4 0.0115(2) 0.0152(2) 0.0127(2) 0.000 0.000 0.000
Ba5 0.01430(16) 0.01504(16) 0.01443(16) 0.000 0.000 0.00027(12)
Ca5 0.01430(16) 0.01504(16) 0.01443(16) 0.000 0.000 0.00027(12)
Ge1 0.0149(3) 0.0147(3) 0.0160(3) 0.000 0.000 -0.0016(2)
Ge2 0.0161(3) 0.0136(3) 0.0147(3) 0.000 0.000 0.0012(2)
Ge3 0.0116(2) 0.0167(3) 0.0218(3) -0.0044(2) 0.000 0.000
Ge4 0.0155(3) 0.0173(3) 0.0202(3) 0.000 -0.0050(2) 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba1 Ba 0.0000 0.16052(4) 0.5000 0.01754(11) Uani 1 d S .
Ba2 Ba 0.66274(4) 0.0000 0.0000 0.01647(11) Uani 1 d S .
Ba3 Ba 0.0000 0.0000 0.16013(4) 0.01338(14) Uani 0.947(5) d SP .
Ca3 Ca 0.0000 0.0000 0.16013(4) 0.01338(14) Uani 0.053(5) d SP .
Ba4 Ba 0.0000 0.5000 0.32506(4) 0.01312(14) Uani 0.939(5) d SP .
Ca4 Ca 0.0000 0.5000 0.32506(4) 0.01312(14) Uani 0.061(5) d SP .
Ba5 Ba 0.2500 0.2500 0.25565(3) 0.01459(10) Uani 0.951(4) d SP .
Ca5 Ca 0.2500 0.2500 0.25565(3) 0.01459(10) Uani 0.049(4) d SP .
Ge1 Ge 0.19429(6) 0.39403(5) 0.5000 0.01524(13) Uani 1 d S .
Ge2 Ge 0.13796(6) 0.20182(5) 0.0000 0.01477(12) Uani 1 d S .
Ge3 Ge 0.0000 0.29337(6) 0.14108(6) 0.01667(13) Uani 1 d S .
Ge4 Ge 0.19819(6) 0.0000 0.34816(6) 0.01770(14) Uani 1 d S .
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
Ba1 Ge4 3.5541(7) 2 ?
Ba1 Ge4 3.5541(7) 10_556 ?
Ba1 Ge4 3.5541(7) 9_556 ?
Ba1 Ge4 3.5541(7) . ?
Ba1 Ge1 3.6515(8) 3_556 ?
Ba1 Ge1 3.6515(8) . ?
Ba1 Ge1 3.6632(7) 15_455 ?
Ba1 Ge1 3.6632(7) 13_556 ?
Ba1 Ba1 3.9109(11) 9_556 ?
Ba1 Ba5 4.3071(3) 13_556 ?
Ba1 Ba5 4.3071(3) 15_455 ?
Ba1 Ba5 4.3071(3) 3_556 ?
Ba1 Ba5 4.3071(3) . ?
Ba1 Ba3 4.5415(5) 9_556 ?
Ba1 Ba3 4.5415(5) . ?
Ba1 Ge3 4.6214(8) 10_556 ?
Ba1 Ge3 4.6214(8) . ?
Ba1 Ba4 4.6425(5) . ?
Ba1 Ba4 4.6426(5) 9_566 ?
Ba1 Ge1 4.8493(8) 5_445 ?
Ba2 Ge2 3.4000(8) 3_655 ?
Ba2 Ge2 3.4000(8) 9_655 ?
Ba2 Ge3 3.5928(7) 14_545 ?
Ba2 Ge3 3.5928(7) 6 ?
Ba2 Ge3 3.5928(7) 5_545 ?
Ba2 Ge3 3.5928(7) 13 ?
Ba2 Ge2 3.6441(7) 5_545 ?
Ba2 Ge2 3.6441(7) 15 ?
Ba2 Ba2 3.8354(10) 9_655 ?
Ba2 Ba4 4.3643(5) 13 ?
Ba2 Ba4 4.3643(5) 5_545 ?
Ba2 Ba3 4.4186(5) 1_655 ?
Ba2 Ba3 4.4186(5) 9_655 ?
Ba2 Ba5 4.4541(3) 15 ?
Ba2 Ba5 4.4541(3) 9_655 ?
Ba2 Ba5 4.4541(3) 5_545 ?
Ba2 Ba5 4.4541(3) 3_655 ?
Ba2 Ge4 4.5075(8) 2_655 ?
Ba2 Ge4 4.5075(8) 9_655 ?
Ba2 Ge2 5.0744(8) 7_545 ?
Ba3 Ge4 3.2552(8) 2 ?
Ba3 Ge4 3.2552(8) . ?
Ba3 Ge2 3.5238(6) . ?
Ba3 Ge2 3.5238(6) 3 ?
Ba3 Ge2 3.5238(6) 9 ?
Ba3 Ge2 3.5238(6) 11 ?
Ba3 Ge3 3.5811(7) . ?
Ba3 Ge3 3.5812(7) 2 ?
Ba3 Ba3 3.8626(10) 9 ?
Ba3 Ba5 4.39096(17) . ?
Ba3 Ba5 4.39096(17) 5_445 ?
Ba3 Ba5 4.39096(17) 15_455 ?
Ba3 Ba5 4.39096(17) 11 ?
Ba3 Ba2 4.4186(5) 1_455 ?
Ba3 Ba2 4.4186(5) 9_655 ?
Ba3 Ba1 4.5415(5) 9_556 ?
Ba3 Ge3 5.0959(8) 10 ?
Ba3 Ge3 5.0960(8) 9 ?
Ba4 Ge3 3.3555(8) 2_565 ?
Ba4 Ge3 3.3556(8) . ?
Ba4 Ge1 3.3704(6) 11_565 ?
Ba4 Ge1 3.3704(6) . ?
Ba4 Ge1 3.3704(6) 3_556 ?
Ba4 Ge1 3.3704(6) 9_566 ?
Ba4 Ge4 3.5674(7) 6 ?
Ba4 Ge4 3.5674(7) 5_455 ?
Ba4 Ba4 4.2197(10) 9_566 ?
Ba4 Ba5 4.31905(13) 15_455 ?
Ba4 Ba5 4.31904(13) 11_565 ?
Ba4 Ba5 4.31904(13) 5_455 ?
Ba4 Ba5 4.31905(13) . ?
Ba4 Ba2 4.3643(5) 13 ?
Ba4 Ba2 4.3643(5) 5_455 ?
Ba4 Ba1 4.6425(5) 9_566 ?
Ba4 Ge4 5.3086(8) 13_556 ?
Ba4 Ge4 5.3086(8) 14_456 ?
Ba5 Ge3 3.2965(4) 6 ?
Ba5 Ge3 3.2965(4) . ?
Ba5 Ge4 3.3004(3) 6 ?
Ba5 Ge4 3.3004(3) . ?
Ba5 Ge2 3.4050(4) 13 ?
Ba5 Ge2 3.4050(4) . ?
Ba5 Ge1 3.4920(5) 13_556 ?
Ba5 Ge1 3.4920(5) . ?
Ba5 Ba1 4.3071(3) 13_556 ?
Ba5 Ba4 4.31905(13) 5_545 ?
Ba5 Ba3 4.39094(17) 5 ?
Ba5 Ba2 4.4541(3) 9_655 ?
Ba5 Ba2 4.4541(3) 5_455 ?
Ba5 Ge1 5.2839(6) 11_565 ?
Ba5 Ge1 5.2839(6) 7_546 ?
Ge1 Ge4 2.5740(8) 13_556 ?
Ge1 Ge4 2.5740(8) 6 ?
Ge1 Ge1 2.5817(13) 11_565 ?
Ge1 Ba4 3.3704(6) 9_566 ?
Ge1 Ba5 3.4920(5) 13_556 ?
Ge1 Ba1 3.6632(7) 13_556 ?
Ge1 Ge1 3.7467(14) 13_556 ?
Ge1 Ge1 4.5790(14) 3_556 ?
Ge1 Ba1 4.8493(8) 5 ?
Ge1 Ge3 5.0481(7) 10_556 ?
Ge1 Ge3 5.0482(7) . ?
Ge1 Ge4 5.1377(7) . ?
Ge1 Ge4 5.1377(7) 10_556 ?
Ge1 Ge1 5.2567(14) 9_566 ?
Ge1 Ba5 5.2838(6) 7_556 ?
Ge1 Ba5 5.2838(6) 11_565 ?
Ge2 Ge3 2.6041(7) 10 ?
Ge2 Ge3 2.6041(7) . ?
Ge2 Ge2 2.8897(14) 13 ?
Ge2 Ge2 3.2513(14) 3 ?
Ge2 Ba2 3.4000(8) 9_655 ?
Ge2 Ba5 3.4051(4) 13 ?
Ge2 Ba3 3.5238(6) 9 ?
Ge2 Ba2 3.6441(7) 5_455 ?
Ge2 Ge3 4.5934(7) 6 ?
Ge2 Ge3 4.5934(7) 13 ?
Ge2 Ge2 4.9171(13) 11 ?
Ge2 Ge4 4.9173(7) 10 ?
Ge2 Ge4 4.9173(7) . ?
Ge2 Ba2 5.0744(8) 13 ?
Ge3 Ge2 2.6041(7) 3 ?
Ge3 Ba5 3.2966(4) 15_455 ?
Ge3 Ge3 3.4029(15) 10 ?
Ge3 Ba2 3.5929(7) 5_455 ?
Ge3 Ba2 3.5929(7) 13 ?
Ge3 Ge2 4.5934(7) 15_455 ?
Ge3 Ge2 4.5934(7) 13 ?
Ge3 Ge4 4.9460(8) 2 ?
Ge3 Ge4 4.9460(8) . ?
Ge3 Ge4 5.0222(8) 6 ?
Ge3 Ge4 5.0222(8) 5_455 ?
Ge3 Ge3 5.0342(14) 2_565 ?
Ge3 Ge1 5.0482(7) 3_556 ?
Ge3 Ba3 5.0960(8) 9 ?
Ge4 Ge1 2.5740(8) 13_556 ?
Ge4 Ge1 2.5740(8) 7_546 ?
Ge4 Ba5 3.3003(3) 11 ?
Ge4 Ba1 3.5541(7) 9_556 ?
Ge4 Ba4 3.5674(7) 5_545 ?
Ge4 Ge4 3.6625(15) 10_556 ?
Ge4 Ba2 4.5074(8) 9_655 ?
Ge4 Ge4 4.6707(14) 2 ?
Ge4 Ge2 4.9173(7) 11 ?
Ge4 Ge3 4.9461(8) 2 ?
Ge4 Ge3 5.0222(8) 6 ?
Ge4 Ge3 5.0222(8) 5_545 ?
Ge4 Ge1 5.1377(7) 11 ?
Ge4 Ba4 5.3086(8) 13_556 ?