The material described by CaMgS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Ca(1) and three equivalent Mg(1) atoms to form a mixture of corner and edge-sharing SCa3Mg3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   6.692
_cell_length_c   6.692
_cell_angle_alpha   33.666
_cell_angle_beta   33.666
_cell_angle_gamma   33.666
_symmetry_Int_Tables_number   1
_cell_volume   82.052
_cell_formula_units_Z   1
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
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.243  0.243  0.243  1.0
  S  S3  1  0.757  0.757  0.757  1.0
[/CIF]
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The material described by CaMgS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Ca(1) and three equivalent Mg(1) atoms to form a mixture of corner and edge-sharing SCa3Mg3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   6.692
_cell_length_c   6.692
_cell_angle_alpha   33.666
_cell_angle_beta   33.666
_cell_angle_gamma   33.666
_symmetry_Int_Tables_number   1
_cell_volume   82.052
_cell_formula_units_Z   1
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
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.243  0.243  0.243  1.0
  S  S3  1  0.757  0.757  0.757  1.0
[/CIF]
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