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#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101613.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_8101613
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
# 1. SUBMISSION DETAILS
_publ_section_title
;
 Crystal Structure of Five Pentastrontiumcalcium Trisilicides,
 Sr~4.62~Ca~0.38~Si~3~, Sr~4.52~Ca~0.48~Si~3~, Sr~3.19~Ca~1.81~Si~3~,
 Sr~2.12~Ca~2.88~Si~3~, and Sr~0.52~Ca~4.48~Si~3~.
;
loop_
_publ_author_name
  'Z\"urcher, Fabio'
  'Nesper, Reinhard'
_chemical_formula_moiety  Sr0.52Ca4.48Si3
_chemical_formula_sum  'Ca4.48 Si3 Sr0.52'
_chemical_formula_weight  310.82
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m c m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z+1/2'
 'x, -y, -z+1/2'
 'y, x, -z+1/2'
 '-y, -x, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1'
 'x+1/2, -y+1/2, -z+1'
 'y+1/2, x+1/2, -z+1'
 '-y+1/2, -x+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z-1/2'
 '-x, y, z-1/2'
 '-y, -x, z-1/2'
 'y, x, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
_cell_length_a  7.661(5)
_cell_length_b  7.661(5)
_cell_length_c  14.97(1)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  879(1)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.350
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.0479
_refine_ls_wR_factor_obs  0.0782
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
Ca1 Ca 0.0000 0.0000 0.0000 0.0264(12) Uani 1 d S .
Ca2 Ca 0.17892(14) 0.67892(14) 0.14121(9) 0.0213(7) Uani 0.866(13) d SP .
Sr2 Sr 0.17892(14) 0.67892(14) 0.14121(9) 0.0213(7) Uani 0.134(13) d SP .
Si1 Si 0.0000 0.0000 0.2500 0.0234(13) Uani 1 d S .
Si2 Si 0.3874(3) 0.8874(3) 0.0000 0.0184(11) Uani 1 d S .
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
Ca1 0.0191(14) 0.0191(14) 0.041(2) 0.000 0.000 0.000
Ca2 0.0212(8) 0.0212(8) 0.0216(10) -0.0015(5) -0.0015(5) 0.0005(6)
Sr2 0.0212(8) 0.0212(8) 0.0216(10) -0.0015(5) -0.0015(5) 0.0005(6)
Si1 0.0227(18) 0.0227(18) 0.025(2) 0.000 0.000 0.000
Si2 0.0178(14) 0.0178(14) 0.0194(17) 0.000 0.000 0.0017(14)
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
Ca1 Si2 3.0907(17) 19_455 ?
Ca1 Si2 3.0907(17) 3_655 ?
Ca1 Si2 3.0907(17) 17_565 ?
Ca1 Si2 3.0907(17) 1_545 ?
Ca1 Ca2 3.5211(10) 19_455 ?
Ca1 Ca2 3.5211(10) 3_655 ?
Ca1 Ca2 3.5211(10) 18_545 ?
Ca1 Ca2 3.5211(10) 2_565 ?
Ca1 Ca2 3.5211(10) 20_655 ?
Ca1 Ca2 3.5211(10) 4_455 ?
Ca1 Ca2 3.5211(10) 17_565 ?
Ca1 Ca2 3.5211(10) 1_545 ?
Ca1 Si1 3.7422(5) . ?
Ca1 Si1 3.7422(5) 17 ?
Ca1 Si2 4.772(3) 17_665 ?
Ca1 Si2 4.772(3) 1_445 ?
Ca1 Si2 4.772(3) 19_465 ?
Ca1 Si2 4.772(3) 3_645 ?
Ca1 Ca1 5.4171(7) 13_554 ?
Ca1 Ca1 5.4171(7) 13_444 ?
Ca2 Si2 3.094(3) . ?
Ca2 Si2 3.117(2) 19_465 ?
Ca2 Si2 3.117(2) 3_655 ?
Ca2 Si1 3.2529(8) 25 ?
Ca2 Si1 3.2529(8) 1_565 ?
Ca2 Ca1 3.5210(10) 1_565 ?
Ca2 Ca1 3.5210(10) 13_554 ?
Ca2 Ca2 3.603(3) 25_565 ?
Ca2 Ca2 3.877(3) 2_565 ?
Ca2 Ca2 3.9823(8) 3_665 ?
Ca2 Ca2 3.9823(8) 4_565 ?
Ca2 Ca2 3.9823(8) 3_655 ?
Ca2 Ca2 3.9823(8) 4_465 ?
Ca2 Ca2 4.228(3) 18 ?
Ca2 Ca2 4.257(3) 27_455 ?
Ca2 Ca2 4.257(3) 28 ?
Ca2 Si2 5.152(4) 17_675 ?
Ca2 Si2 5.4185(16) 25_565 ?
Si1 Ca2 3.2529(8) 4_455 ?
Si1 Ca2 3.2529(8) 27_455 ?
Si1 Ca2 3.2529(8) 28_545 ?
Si1 Ca2 3.2529(8) 1_545 ?
Si1 Ca2 3.2529(8) 25 ?
Si1 Ca2 3.2529(8) 3_655 ?
Si1 Ca2 3.2529(8) 2_565 ?
Si1 Ca2 3.2529(8) 26_445 ?
Si1 Ca1 3.7422(5) 5 ?
Si1 Si2 4.8535(12) 19_455 ?
Si1 Si2 4.8535(12) 17_565 ?
Si1 Si2 4.8535(12) 3_655 ?
Si1 Si2 4.8535(12) 1_545 ?
Si1 Si2 4.8535(12) 27_455 ?
Si1 Si2 4.8535(12) 9_445 ?
Si1 Si2 4.8535(12) 11_545 ?
Si1 Si2 4.8535(12) 25 ?
Si1 Si1 5.4171(7) 25 ?
Si1 Si1 5.4171(7) 25_445 ?
Si2 Si2 2.440(7) 17_675 ?
Si2 Ca1 3.0907(17) 1_565 ?
Si2 Ca1 3.0907(17) 13_554 ?
Si2 Ca2 3.094(3) 18 ?
Si2 Ca2 3.117(2) 3_665 ?
Si2 Ca2 3.117(2) 20_665 ?
Si2 Ca2 3.117(2) 4_565 ?
Si2 Ca2 3.117(2) 19_565 ?
Si2 Si2 4.371(2) 3_665 ?
Si2 Si2 4.371(2) 19_465 ?
Si2 Si2 4.371(2) 19_565 ?
Si2 Si2 4.371(2) 3_655 ?
Si2 Ca1 4.772(3) 13_564 ?
Si2 Ca1 4.772(3) 1_665 ?
Si2 Si1 4.8535(12) 17_565 ?
Si2 Si1 4.8535(12) 1_565 ?
Si2 Si1 4.8535(12) 9_554 ?
Si2 Si1 4.8535(12) 25 ?
Si2 Ca2 5.152(4) 2_675 ?
_cod_database_code 8101613