The material described by CaSm2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sm(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Sm(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ca(SmS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   7.362
_cell_angle_alpha   109.592
_cell_angle_beta   109.592
_cell_angle_gamma   109.229
_symmetry_Int_Tables_number   1
_cell_volume   307.217
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.750  0.250  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Sm  Sm2  1  0.504  0.125  0.879  1.0
  Sm  Sm3  1  0.875  0.754  0.379  1.0
  Sm  Sm4  1  0.246  0.625  0.121  1.0
  Sm  Sm5  1  0.375  0.496  0.621  1.0
  S  S6  1  0.985  0.378  0.248  1.0
  S  S7  1  0.487  0.380  0.252  1.0
  S  S8  1  0.765  0.513  0.893  1.0
  S  S9  1  0.622  0.870  0.607  1.0
  S  S10  1  0.128  0.235  0.748  1.0
  S  S11  1  0.620  0.872  0.107  1.0
  S  S12  1  0.263  0.015  0.393  1.0
  S  S13  1  0.130  0.737  0.752  1.0
[/CIF]
.
The material described by CaSm2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sm(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Sm(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Sm4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ca(SmS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   7.362
_cell_angle_alpha   109.592
_cell_angle_beta   109.592
_cell_angle_gamma   109.229
_symmetry_Int_Tables_number   1
_cell_volume   307.217
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.750  0.250  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Sm  Sm2  1  0.504  0.125  0.879  1.0
  Sm  Sm3  1  0.875  0.754  0.379  1.0
  Sm  Sm4  1  0.246  0.625  0.121  1.0
  Sm  Sm5  1  0.375  0.496  0.621  1.0
  S  S6  1  0.985  0.378  0.248  1.0
  S  S7  1  0.487  0.380  0.252  1.0
  S  S8  1  0.765  0.513  0.893  1.0
  S  S9  1  0.622  0.870  0.607  1.0
  S  S10  1  0.128  0.235  0.748  1.0
  S  S11  1  0.620  0.872  0.107  1.0
  S  S12  1  0.263  0.015  0.393  1.0
  S  S13  1  0.130  0.737  0.752  1.0
[/CIF]
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