data_ZrVCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   119.73
_cell_angle_beta   119.5
_cell_angle_gamma   90.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCuS4
_chemical_formula_sum   'Zr2 V2 Cu2 S8'
_cell_volume   264.88
_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
  Zr  Zr0  1  0.0  0.62  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.19  0.81  0.53  1.0
  V  V3  1  0.81  0.81  0.53  1.0
  Cu  Cu4  1  0.0  0.81  0.37  1.0
  Cu  Cu5  1  0.61  0.81  0.69  1.0
  S  S6  1  0.8  0.81  0.97  1.0
  S  S7  1  0.2  0.81  0.97  1.0
  S  S8  1  0.61  0.48  0.5  1.0
  S  S9  1  0.61  0.14  0.5  1.0
  S  S10  1  0.81  0.81  0.08  1.0
  S  S11  1  0.41  0.81  0.08  1.0
  S  S12  1  0.0  0.14  0.56  1.0
  S  S13  1  0.0  0.48  0.56  1.0

data_ZrVCuS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   90.67
_cell_angle_beta   119.5
_cell_angle_gamma   119.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCuS4
_chemical_formula_sum   'Zr2 V2 Cu2 S8'
_cell_volume   264.88
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.38  1.0
  V  V2  1  0.53  0.33  0.72  1.0
  V  V3  1  0.53  0.72  0.72  1.0
  Cu  Cu4  1  0.37  0.37  0.56  1.0
  Cu  Cu5  1  0.69  0.07  0.87  1.0
  S  S6  1  0.08  0.67  0.27  1.0
  S  S7  1  0.08  0.27  0.27  1.0
  S  S8  1  0.5  0.88  0.02  1.0
  S  S9  1  0.5  0.88  0.35  1.0
  S  S10  1  0.56  0.56  0.08  1.0
  S  S11  1  0.56  0.56  0.42  1.0
  S  S12  1  0.97  0.18  0.16  1.0
  S  S13  1  0.97  0.77  0.16  1.0

Zr Zr V V Cu Cu S S S S S S S S
ZrVCuS4 crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Cu(1), one S(1), one S(2), one S(4), one S(5), and one S(8) atom. The Zr(1)-Cu(1) bond length is 2.32 Å. The Zr(1)-S(1) bond length is 2.00 Å. The Zr(1)-S(2) bond length is 2.11 Å. The Zr(1)-S(4) bond length is 3.20 Å. The Zr(1)-S(5) bond length is 2.00 Å. The Zr(1)-S(8) bond length is 2.78 Å. In the second Zr site, Zr(2) is bonded in a distorted water-like geometry to one V(2), one Cu(2), one S(1), and one S(2) atom. The Zr(2)-V(2) bond length is 2.45 Å. The Zr(2)-Cu(2) bond length is 2.32 Å. The Zr(2)-S(1) bond length is 1.85 Å. The Zr(2)-S(2) bond length is 2.01 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), and one S(8) atom. The V(1)-Cu(1) bond length is 1.29 Å. The V(1)-Cu(2) bond length is 2.64 Å. The V(1)-S(8) bond length is 2.93 Å. In the second V site, V(2) is bonded in a 8-coordinate geometry to one Zr(2), one Cu(1), one Cu(2), one S(3), one S(4), one S(6), one S(7), and one S(8) atom. The V(2)-Cu(1) bond length is 2.19 Å. The V(2)-Cu(2) bond length is 2.19 Å. The V(2)-S(3) bond length is 2.59 Å. The V(2)-S(4) bond length is 2.84 Å. The V(2)-S(6) bond length is 3.07 Å. The V(2)-S(7) bond length is 2.59 Å. The V(2)-S(8) bond length is 2.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Zr(1), one V(1), one V(2), one S(5), and one S(7) atom. The Cu(1)-S(5) bond length is 1.83 Å. The Cu(1)-S(7) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Zr(2), one V(1), one V(2), one S(1), and one S(3) atom. The Cu(2)-S(1) bond length is 1.83 Å. The Cu(2)-S(3) bond length is 2.08 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Cu(2), and one S(5) atom. The S(1)-S(5) bond length is 0.74 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), one S(6), and one S(8) atom. The S(2)-S(6) bond length is 1.29 Å. The S(2)-S(8) bond length is 2.29 Å. In the third S site, S(3) is bonded in a 1-coordinate geometry to one V(2), one Cu(2), one S(4), and one S(8) atom. The S(3)-S(4) bond length is 2.41 Å. The S(3)-S(8) bond length is 2.59 Å. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Zr(1), one V(2), one S(3), one S(6), and one S(7) atom. The S(4)-S(6) bond length is 2.29 Å. The S(4)-S(7) bond length is 2.59 Å. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Zr(1), one Cu(1), and one S(1) atom. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one V(2), one S(2), and one S(4) atom. In the seventh S site, S(7) is bonded in a 1-coordinate geometry to one V(2), one Cu(1), one S(4), and one S(8) atom. The S(7)-S(8) bond length is 2.41 Å. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Zr(1), one V(1), one V(2), one S(2), one S(3), and one S(7) atom.