The compound described by CrFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and faces with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. S(1) is bonded to three equivalent Cr(1) and three equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SCr3Fe3 pentagonal pyramids. is represented by the CIF card [CIF]
data_CrFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.293
_cell_length_b   3.293
_cell_length_c   5.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.932
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.236  1.0
  S  S3  1  0.667  0.333  0.764  1.0
[/CIF]
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The compound described by CrFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and faces with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. S(1) is bonded to three equivalent Cr(1) and three equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SCr3Fe3 pentagonal pyramids. is represented by the CIF card [CIF]
data_CrFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.293
_cell_length_b   3.293
_cell_length_c   5.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.932
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.236  1.0
  S  S3  1  0.667  0.333  0.764  1.0
[/CIF]
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