The compound described by Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing SCaMn3 tetrahedra. is represented by the CIF card [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   304.885
_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  0.250  0.250  0.250  1.0
  Mn  Mn2  1  0.625  0.625  0.625  1.0
  Mn  Mn3  1  0.125  0.625  0.625  1.0
  Mn  Mn4  1  0.625  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  S  S6  1  0.857  0.857  0.857  1.0
  S  S7  1  0.820  0.393  0.393  1.0
  S  S8  1  0.393  0.393  0.820  1.0
  S  S9  1  0.393  0.820  0.393  1.0
  S  S10  1  0.857  0.857  0.430  1.0
  S  S11  1  0.857  0.430  0.857  1.0
  S  S12  1  0.393  0.393  0.393  1.0
  S  S13  1  0.430  0.857  0.857  1.0
[/CIF]
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The compound described by Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing SCaMn3 tetrahedra. is represented by the CIF card [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   7.555
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   304.885
_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  0.250  0.250  0.250  1.0
  Mn  Mn2  1  0.625  0.625  0.625  1.0
  Mn  Mn3  1  0.125  0.625  0.625  1.0
  Mn  Mn4  1  0.625  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  S  S6  1  0.857  0.857  0.857  1.0
  S  S7  1  0.820  0.393  0.393  1.0
  S  S8  1  0.393  0.393  0.820  1.0
  S  S9  1  0.393  0.820  0.393  1.0
  S  S10  1  0.857  0.857  0.430  1.0
  S  S11  1  0.857  0.430  0.857  1.0
  S  S12  1  0.393  0.393  0.393  1.0
  S  S13  1  0.430  0.857  0.857  1.0
[/CIF]
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