The crystal structure described by CoFeS2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Co(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra, edges with six equivalent Co(1)S6 octahedra, and faces with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. S(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_FeCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   3.344
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.417
_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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.254  1.0
  S  S3  1  0.667  0.333  0.746  1.0
[/CIF]
.
The crystal structure described by CoFeS2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Co(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra, edges with six equivalent Co(1)S6 octahedra, and faces with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. S(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_FeCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   3.344
_cell_length_c   5.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.417
_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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.254  1.0
  S  S3  1  0.667  0.333  0.746  1.0
[/CIF]
.