data_Cr4FeCoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4FeCoS8
_chemical_formula_sum   'Cr4 Fe1 Co1 S8'
_cell_volume   237.14
_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  0.13  0.13  0.7  1.0
  Cr  Cr1  1  0.7  0.13  0.13  1.0
  Cr  Cr2  1  0.7  0.7  0.7  1.0
  Cr  Cr3  1  0.13  0.7  0.13  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.37  0.37  0.37  1.0
  S  S6  1  0.73  0.73  0.1  1.0
  S  S7  1  0.1  0.73  0.73  1.0
  S  S8  1  0.1  0.1  0.1  1.0
  S  S9  1  0.73  0.1  0.73  1.0
  S  S10  1  0.62  0.62  0.3  1.0
  S  S11  1  0.3  0.62  0.62  1.0
  S  S12  1  0.3  0.3  0.3  1.0
  S  S13  1  0.62  0.3  0.62  1.0

data_Cr4FeCoS8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   17.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4FeCoS8
_chemical_formula_sum   'Cr12 Fe3 Co3 S24'
_cell_volume   711.42
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.19  0.38  0.68  1.0
  Cr  Cr1  3  0.0  0.0  0.3  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Co  Co3  3  0.0  0.0  0.63  1.0
  S  S4  9  0.08  0.54  0.82  1.0
  S  S5  9  0.21  0.11  0.49  1.0
  S  S6  3  0.0  0.0  0.7  1.0
  S  S7  3  0.0  0.0  0.9  1.0

Cr Cr Cr Cr Fe Co S S S S S S S S
Cr4FeCoS8 crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Fe(1), one Co(1), one S(2), one S(4), and two equivalent S(1) atoms. The Cr(1)-Fe(1) bond length is 1.75 Å. The Cr(1)-Co(1) bond length is 2.44 Å. The Cr(1)-S(2) bond length is 2.62 Å. The Cr(1)-S(4) bond length is 2.31 Å. Both Cr(1)-S(1) bond lengths are 2.81 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. All Cr(2)-S(1) bond lengths are 3.01 Å. Fe(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Cr(1), one S(2), and three equivalent S(1) atoms. The Fe(1)-S(2) bond length is 1.71 Å. All Fe(1)-S(1) bond lengths are 2.96 Å. Co(1) is bonded in a single-bond geometry to three equivalent Cr(1), one S(4), and three equivalent S(3) atoms. The Co(1)-S(4) bond length is 1.25 Å. All Co(1)-S(3) bond lengths are 2.72 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Cr(2), two equivalent Cr(1), one Fe(1), one S(3), and two equivalent S(1) atoms. The S(1)-S(3) bond length is 1.22 Å. Both S(1)-S(1) bond lengths are 2.61 Å. In the second S site, S(2) is bonded in a single-bond geometry to three equivalent Cr(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Co(1), one S(1), and two equivalent S(3) atoms. Both S(3)-S(3) bond lengths are 2.23 Å. In the fourth S site, S(4) is bonded in a single-bond geometry to three equivalent Cr(1) and one Co(1) atom.