data_CuNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   90.44
_cell_angle_beta   90.44
_cell_angle_gamma   90.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi3S8
_chemical_formula_sum   'Cu1 Ni3 S8'
_cell_volume   182.86
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.33  0.25  1.0
  Ni  Ni2  1  0.99  0.84  0.25  1.0
  Ni  Ni3  1  0.01  0.84  0.25  1.0
  S  S4  1  0.0  0.0  0.84  1.0
  S  S5  1  0.15  0.55  0.19  1.0
  S  S6  1  0.82  0.95  0.19  1.0
  S  S7  1  0.03  0.5  0.19  1.0
  S  S8  1  0.0  0.0  0.91  1.0
  S  S9  1  0.85  0.45  0.57  1.0
  S  S10  1  0.18  0.05  0.57  1.0
  S  S11  1  0.97  0.5  0.57  1.0

data_CuNi3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   90.44
_cell_angle_beta   90.44
_cell_angle_gamma   90.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi3S8
_chemical_formula_sum   'Cu1 Ni3 S8'
_cell_volume   182.86
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.33  0.25  1.0
  Ni  Ni2  1  0.01  0.84  0.25  1.0
  Ni  Ni3  1  0.99  0.84  0.25  1.0
  S  S4  1  0.0  0.0  0.84  1.0
  S  S5  1  0.0  0.0  0.91  1.0
  S  S6  1  0.03  0.5  0.19  1.0
  S  S7  1  0.15  0.55  0.19  1.0
  S  S8  1  0.18  0.05  0.57  1.0
  S  S9  1  0.82  0.95  0.19  1.0
  S  S10  1  0.85  0.45  0.57  1.0
  S  S11  1  0.97  0.5  0.57  1.0

Cu Ni Ni Ni S S S S S S S S
Cu Ni Ni Ni S S S S S S S S 0 8 o o - 1 7 o o o 2 3 + o o 2 6 o o o 2 10 + + o 3 6 - o o 3 10 o + o 4 8 o o o 4 10 o o o 5 7 o o o 8 10 o o o 9 11 o o o 