data_CrInCoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   120.45
_cell_angle_beta   119.74
_cell_angle_gamma   89.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInCoS4
_chemical_formula_sum   'Cr2 In2 Co2 S8'
_cell_volume   271.93
_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
  Cr  Cr0  1  0.19  0.83  0.58  1.0
  Cr  Cr1  1  0.81  0.83  0.58  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.65  0.0  1.0
  Co  Co4  1  0.61  0.83  0.7  1.0
  Co  Co5  1  0.0  0.83  0.45  1.0
  S  S6  1  0.0  0.5  0.62  1.0
  S  S7  1  0.0  0.16  0.62  1.0
  S  S8  1  0.84  0.83  0.13  1.0
  S  S9  1  0.38  0.83  0.13  1.0
  S  S10  1  0.61  0.16  0.53  1.0
  S  S11  1  0.61  0.5  0.53  1.0
  S  S12  1  0.77  0.83  0.02  1.0
  S  S13  1  0.23  0.83  0.02  1.0

data_CrInCoS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.23
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   60.26
_cell_angle_beta   60.22
_cell_angle_gamma   60.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInCoS4
_chemical_formula_sum   'Cr2 In2 Co2 S8'
_cell_volume   271.93
_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
  Cr  Cr0  1  0.83  0.19  0.75  1.0
  Cr  Cr1  1  0.83  0.81  0.75  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.65  0.0  0.35  1.0
  Co  Co4  1  0.83  0.0  0.62  1.0
  Co  Co5  1  0.83  0.39  0.88  1.0
  S  S6  1  0.16  0.0  0.46  1.0
  S  S7  1  0.16  0.39  0.38  1.0
  S  S8  1  0.5  0.0  0.12  1.0
  S  S9  1  0.5  0.39  0.04  1.0
  S  S10  1  0.83  0.16  0.31  1.0
  S  S11  1  0.83  0.23  0.19  1.0
  S  S12  1  0.83  0.62  0.31  1.0
  S  S13  1  0.83  0.77  0.19  1.0

Cr Cr In In Co Co S S S S S S S S
CoInCrS4 crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Co(2) and one S(1) atom. The Cr(1)-Co(2) bond length is 1.25 Å. The Cr(1)-S(1) bond length is 3.01 Å. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Co(1), one Co(2), one In(1), one S(1), one S(2), one S(5), and one S(6) atom. The Cr(2)-Co(1) bond length is 2.04 Å. The Cr(2)-Co(2) bond length is 2.04 Å. The Cr(2)-In(1) bond length is 2.20 Å. The Cr(2)-S(1) bond length is 2.86 Å. The Cr(2)-S(2) bond length is 2.58 Å. The Cr(2)-S(5) bond length is 2.86 Å. The Cr(2)-S(6) bond length is 2.58 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one Cr(2), one S(6), and one S(7) atom. The Co(1)-S(6) bond length is 2.07 Å. The Co(1)-S(7) bond length is 1.98 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one S(2), and one S(3) atom. The Co(2)-S(2) bond length is 2.07 Å. The Co(2)-S(3) bond length is 1.98 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Cr(2), one S(7), and one S(8) atom. The In(1)-S(7) bond length is 2.20 Å. The In(1)-S(8) bond length is 2.10 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to one S(1), one S(3), one S(7), and one S(8) atom. The In(2)-S(1) bond length is 2.40 Å. The In(2)-S(3) bond length is 1.91 Å. The In(2)-S(7) bond length is 2.12 Å. The In(2)-S(8) bond length is 2.02 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(2), one In(2), one S(2), one S(6), and one S(8) atom. The S(1)-S(2) bond length is 2.47 Å. The S(1)-S(6) bond length is 2.56 Å. The S(1)-S(8) bond length is 2.27 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Cr(2), one Co(2), one S(1), and one S(5) atom. The S(2)-S(5) bond length is 2.56 Å. In the third S site, S(3) is bonded in a T-shaped geometry to one Co(2), one In(2), and one S(7) atom. The S(3)-S(7) bond length is 0.74 Å. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one S(5) and one S(8) atom. The S(4)-S(5) bond length is 2.27 Å. The S(4)-S(8) bond length is 0.99 Å. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Cr(2), one S(2), one S(4), and one S(6) atom. The S(5)-S(6) bond length is 2.47 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Cr(2), one Co(1), one S(1), and one S(5) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Co(1), one In(1), one In(2), and one S(3) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one In(1), one In(2), one S(1), and one S(4) atom.