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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/8/8101609.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_8101609
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
 Crystal structure of five penta(strontium, calcium) 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  Sr4.62Ca0.38Si3
_chemical_formula_sum  'Ca0.38 Si3 Sr4.62'
_chemical_formula_weight  504.54
_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  8.010(6)
_cell_length_b  8.010(6)
_cell_length_c  15.73(1)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1009(1)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  3.320
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.0275
_refine_ls_wR_factor_obs  0.0522
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 0.0310(8) Uani 0.377(14) d SP .
Sr1 Sr 0.0000 0.0000 0.0000 0.0310(8) Uani 0.623(14) d SP .
Sr2 Sr 0.17892(6) 0.67892(6) 0.14100(5) 0.0223(4) Uani 1 d S .
Si1 Si 0.0000 0.0000 0.2500 0.0247(10) Uani 1 d S .
Si2 Si 0.3910(2) 0.8910(2) 0.0000 0.0185(7) 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(8) 0.0204(8) 0.0524(16) 0.000 0.000 0.000
Sr1 0.0204(8) 0.0204(8) 0.0524(16) 0.000 0.000 0.000
Sr2 0.0228(4) 0.0228(4) 0.0215(6) -0.0021(2) -0.0021(2) 0.0001(2)
Si1 0.0237(13) 0.0237(13) 0.027(3) 0.000 0.000 0.000
Si2 0.0180(10) 0.0180(10) 0.0196(18) 0.000 0.000 0.0008(11)
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 3.2515(14) 19_455 ?
Ca1 Si2 3.2515(14) 3_655 ?
Ca1 Si2 3.2515(14) 17_565 ?
Ca1 Si2 3.2515(14) 1_545 ?
Ca1 Sr2 3.6864(6) 19_455 ?
Ca1 Sr2 3.6864(6) 3_655 ?
Ca1 Sr2 3.6864(6) 2_565 ?
Ca1 Sr2 3.6864(6) 18_545 ?
Ca1 Sr2 3.6864(6) 4_455 ?
Ca1 Sr2 3.6864(6) 20_655 ?
Ca1 Sr2 3.6864(6) 1_545 ?
Ca1 Sr2 3.6864(6) 17_565 ?
Ca1 Si1 3.9332(8) . ?
Ca1 Si1 3.9332(8) 17 ?
Ca1 Si2 4.955(2) 17_665 ?
Ca1 Si2 4.955(2) 1_445 ?
Ca1 Si2 4.955(2) 19_465 ?
Ca1 Si2 4.955(2) 3_645 ?
Sr2 Si2 3.2485(13) 19_465 ?
Sr2 Si2 3.2485(13) 3_655 ?
Sr2 Si2 3.270(2) . ?
Sr2 Si1 3.4072(5) 25 ?
Sr2 Si1 3.4072(5) 1_565 ?
Sr2 Ca1 3.6864(6) 13_554 ?
Sr2 Ca1 3.6864(6) 1_565 ?
Sr2 Sr2 3.7890(16) 25_565 ?
Sr2 Sr2 4.0536(14) 2_565 ?
Sr2 Sr2 4.1637(6) 3_665 ?
Sr2 Sr2 4.1637(6) 4_565 ?
Sr2 Sr2 4.1638(6) 3_655 ?
Sr2 Sr2 4.1638(6) 4_465 ?
Sr2 Sr2 4.4367(17) 18 ?
Sr2 Sr2 4.4698(14) 27_455 ?
Sr2 Sr2 4.4698(14) 28 ?
Sr2 Si2 5.353(3) 17_675 ?
Si1 Sr2 3.4072(5) 4_455 ?
Si1 Sr2 3.4072(5) 27_455 ?
Si1 Sr2 3.4072(5) 25 ?
Si1 Sr2 3.4072(5) 1_545 ?
Si1 Sr2 3.4072(5) 28_545 ?
Si1 Sr2 3.4072(5) 3_655 ?
Si1 Sr2 3.4072(5) 2_565 ?
Si1 Sr2 3.4072(5) 26_445 ?
Si1 Ca1 3.9332(8) 5 ?
Si1 Si2 5.1032(10) 27_455 ?
Si1 Si2 5.1032(10) 19_455 ?
Si1 Si2 5.1032(10) 9_445 ?
Si1 Si2 5.1032(10) 17_565 ?
Si1 Si2 5.1032(10) 1_545 ?
Si1 Si2 5.1032(10) 3_655 ?
Si1 Si2 5.1032(10) 11_545 ?
Si1 Si2 5.1032(10) 25 ?
Si2 Si2 2.469(5) 17_675 ?
Si2 Sr2 3.2485(13) 4_565 ?
Si2 Sr2 3.2485(13) 3_665 ?
Si2 Sr2 3.2485(13) 20_665 ?
Si2 Sr2 3.2485(13) 19_565 ?
Si2 Ca1 3.2515(14) 13_554 ?
Si2 Ca1 3.2515(14) 1_565 ?
Si2 Sr2 3.270(2) 18 ?
Si2 Si2 4.5983(19) 19_565 ?
Si2 Si2 4.5983(19) 3_665 ?
Si2 Si2 4.5983(19) 19_465 ?
Si2 Si2 4.5983(19) 3_655 ?
Si2 Ca1 4.955(2) 13_564 ?
Si2 Ca1 4.955(2) 1_665 ?
Si2 Si1 5.1032(10) 9_554 ?
Si2 Si1 5.1032(10) 17_565 ?
Si2 Si1 5.1032(10) 25 ?
Si2 Si1 5.1032(10) 1_565 ?
Si2 Sr2 5.353(3) 2_675 ?