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#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101611.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_8101611
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_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  Sr3.19Ca1.81Si3
_chemical_formula_sum  'Ca1.81 Si3 Sr3.19'
_chemical_formula_weight  437.39
_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  7.885(6)
_cell_length_b  7.885(6)
_cell_length_c  15.52(1)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  965(1)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  3.010
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.0210
_refine_ls_wR_factor_obs  0.0395
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 0.0299(9) Uani 0.810(17) d SP .
Sr1 Sr 0.0000 0.0000 0.0000 0.0299(9) Uani 0.190(17) d SP .
Ca2 Ca 0.17929(5) 0.67929(5) 0.14087(4) 0.0220(3) Uani 0.246(16) d SP .
Sr2 Sr 0.17929(5) 0.67929(5) 0.14087(4) 0.0220(3) Uani 0.754(16) d SP .
Si1 Si 0.0000 0.0000 0.2500 0.0260(10) Uani 1 d S .
Si2 Si 0.38933(19) 0.88933(19) 0.0000 0.0194(8) 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 0.0204(10) 0.0204(10) 0.0489(15) 0.000 0.000 0.000
Sr1 0.0204(10) 0.0204(10) 0.0489(15) 0.000 0.000 0.000
Ca2 0.0224(3) 0.0224(3) 0.0212(4) -0.00194(19) -0.00194(19) -0.0008(2)
Sr2 0.0224(3) 0.0224(3) 0.0212(4) -0.00194(19) -0.00194(19) -0.0008(2)
Si1 0.0243(12) 0.0243(12) 0.0294(19) 0.000 0.000 0.000
Si2 0.0187(10) 0.0187(10) 0.0209(13) 0.000 0.000 -0.0007(9)
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 3.1915(11) 19_455 ?
Ca1 Si2 3.1915(11) 3_655 ?
Ca1 Si2 3.1915(11) 17_565 ?
Ca1 Si2 3.1915(11) 1_545 ?
Ca1 Ca2 3.6297(6) 19_455 ?
Ca1 Ca2 3.6297(6) 3_655 ?
Ca1 Ca2 3.6297(6) 2_565 ?
Ca1 Ca2 3.6297(5) 18_545 ?
Ca1 Ca2 3.6297(6) 4_455 ?
Ca1 Ca2 3.6297(6) 20_655 ?
Ca1 Ca2 3.6297(6) 1_545 ?
Ca1 Ca2 3.6297(6) 17_565 ?
Ca1 Si1 3.8805(8) . ?
Ca1 Si1 3.8805(8) 17 ?
Ca1 Si2 4.8935(18) 17_665 ?
Ca1 Si2 4.8935(18) 1_445 ?
Ca1 Si2 4.8935(18) 19_465 ?
Ca1 Si2 4.8935(18) 3_645 ?
Ca2 Si2 3.2042(17) . ?
Ca2 Si2 3.2095(11) 19_465 ?
Ca2 Si2 3.2095(10) 3_655 ?
Ca2 Si1 3.3560(5) 25 ?
Ca2 Si1 3.3560(5) 1_565 ?
Ca2 Ca1 3.6297(6) 1_565 ?
Ca2 Ca1 3.6297(6) 13_554 ?
Ca2 Ca2 3.7369(13) 25_565 ?
Ca2 Ca2 3.9986(13) 2_565 ?
Ca2 Ca2 4.0972(6) 3_655 ?
Ca2 Ca2 4.0972(6) 4_465 ?
Ca2 Ca2 4.0972(6) 4_565 ?
Ca2 Ca2 4.0972(6) 3_665 ?
Ca2 Ca2 4.3731(15) 18 ?
Ca2 Ca2 4.4127(12) 27_455 ?
Ca2 Ca2 4.4127(12) 28 ?
Ca2 Si2 5.284(2) 17_675 ?
Si1 Ca2 3.3560(5) 4_455 ?
Si1 Ca2 3.3560(5) 27_455 ?
Si1 Ca2 3.3560(5) 25 ?
Si1 Ca2 3.3560(5) 1_545 ?
Si1 Ca2 3.3560(5) 28_545 ?
Si1 Ca2 3.3560(5) 3_655 ?
Si1 Ca2 3.3560(5) 2_565 ?
Si1 Ca2 3.3560(5) 26_445 ?
Si1 Ca1 3.8805(8) 5 ?
Si1 Si2 5.0243(9) 27_455 ?
Si1 Si2 5.0243(9) 19_455 ?
Si1 Si2 5.0243(9) 9_445 ?
Si1 Si2 5.0243(9) 17_565 ?
Si1 Si2 5.0243(9) 1_545 ?
Si1 Si2 5.0243(9) 3_655 ?
Si1 Si2 5.0243(9) 11_545 ?
Si1 Si2 5.0243(9) 25 ?
Si2 Si2 2.468(4) 17_675 ?
Si2 Ca1 3.1915(11) 13_554 ?
Si2 Ca1 3.1915(11) 1_565 ?
Si2 Ca2 3.2042(17) 18 ?
Si2 Ca2 3.2095(10) 4_565 ?
Si2 Ca2 3.2095(10) 3_665 ?
Si2 Ca2 3.2095(10) 20_665 ?
Si2 Ca2 3.2095(10) 19_565 ?
Si2 Si2 4.5135(15) 19_565 ?
Si2 Si2 4.5135(15) 3_665 ?
Si2 Si2 4.5135(15) 19_465 ?
Si2 Si2 4.5135(15) 3_655 ?
Si2 Ca1 4.8935(18) 1_665 ?
Si2 Ca1 4.8935(18) 13_564 ?
Si2 Si1 5.0243(9) 9_554 ?
Si2 Si1 5.0243(9) 17_565 ?
Si2 Si1 5.0243(9) 25 ?
Si2 Si1 5.0243(9) 1_565 ?
Si2 Ca2 5.284(2) 2_675 ?