The material described by CaPr2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Pr(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PrS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Pr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF file [CIF]
data_Ca(PrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.473
_cell_length_b   7.473
_cell_length_c   7.473
_cell_angle_alpha   109.682
_cell_angle_beta   109.682
_cell_angle_gamma   109.050
_symmetry_Int_Tables_number   1
_cell_volume   321.286
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Pr  Pr2  1  0.375  0.754  0.879  1.0
  Pr  Pr3  1  0.246  0.125  0.621  1.0
  Pr  Pr4  1  0.875  0.496  0.121  1.0
  Pr  Pr5  1  0.504  0.625  0.379  1.0
  S  S6  1  0.484  0.231  0.107  1.0
  S  S7  1  0.626  0.019  0.753  1.0
  S  S8  1  0.769  0.876  0.253  1.0
  S  S9  1  0.127  0.374  0.393  1.0
  S  S10  1  0.266  0.873  0.247  1.0
  S  S11  1  0.623  0.516  0.747  1.0
  S  S12  1  0.124  0.377  0.893  1.0
  S  S13  1  0.981  0.734  0.607  1.0
[/CIF]
.
The material described by CaPr2S4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Pr(1) is bonded to eight equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PrS8 hexagonal bipyramids. S(1) is bonded to two equivalent Ca(1) and four equivalent Pr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF file [CIF]
data_Ca(PrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.473
_cell_length_b   7.473
_cell_length_c   7.473
_cell_angle_alpha   109.682
_cell_angle_beta   109.682
_cell_angle_gamma   109.050
_symmetry_Int_Tables_number   1
_cell_volume   321.286
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Pr  Pr2  1  0.375  0.754  0.879  1.0
  Pr  Pr3  1  0.246  0.125  0.621  1.0
  Pr  Pr4  1  0.875  0.496  0.121  1.0
  Pr  Pr5  1  0.504  0.625  0.379  1.0
  S  S6  1  0.484  0.231  0.107  1.0
  S  S7  1  0.626  0.019  0.753  1.0
  S  S8  1  0.769  0.876  0.253  1.0
  S  S9  1  0.127  0.374  0.393  1.0
  S  S10  1  0.266  0.873  0.247  1.0
  S  S11  1  0.623  0.516  0.747  1.0
  S  S12  1  0.124  0.377  0.893  1.0
  S  S13  1  0.981  0.734  0.607  1.0
[/CIF]
.