data_Zn(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.9
_cell_angle_alpha   60.99
_cell_angle_beta   60.36
_cell_angle_gamma   60.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiS2)2
_chemical_formula_sum   'Zn2 Ni4 S8'
_cell_volume   232.29
_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
  Zn  Zn0  1  0.11  0.98  0.0  1.0
  Zn  Zn1  1  0.13  0.96  0.84  1.0
  Ni  Ni2  1  0.43  0.0  0.0  1.0
  Ni  Ni3  1  0.69  0.98  0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.71  0.96  0.84  1.0
  S  S6  1  0.56  0.81  0.48  1.0
  S  S7  1  0.3  0.1  0.27  1.0
  S  S8  1  0.53  0.97  0.17  1.0
  S  S9  1  0.03  0.85  0.36  1.0
  S  S10  1  0.11  0.9  0.52  1.0
  S  S11  1  0.34  0.77  0.41  1.0
  S  S12  1  0.61  0.03  0.32  1.0
  S  S13  1  0.08  0.07  0.21  1.0

data_Zn(NiS2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.9
_cell_angle_alpha   60.99
_cell_angle_beta   60.36
_cell_angle_gamma   60.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiS2)2
_chemical_formula_sum   'Zn2 Ni4 S8'
_cell_volume   232.29
_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
  Zn  Zn0  1  0.11  0.98  -0.0  1.0
  Zn  Zn1  1  0.13  0.96  0.84  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.43  0.0  0.0  1.0
  Ni  Ni4  1  0.69  0.98  -0.0  1.0
  Ni  Ni5  1  0.71  0.96  0.84  1.0
  S  S6  1  0.03  0.85  0.36  1.0
  S  S7  1  0.08  0.07  0.21  1.0
  S  S8  1  0.11  0.9  0.52  1.0
  S  S9  1  0.3  0.1  0.27  1.0
  S  S10  1  0.34  0.77  0.41  1.0
  S  S11  1  0.53  0.97  0.17  1.0
  S  S12  1  0.56  0.81  0.48  1.0
  S  S13  1  0.61  0.03  0.32  1.0

Zn Zn Ni Ni Ni Ni S S S S S S S S
Zn Zn Ni Ni Ni Ni S S S S S S S S 0 4 o + o 0 1 o o - 0 13 o + o 1 4 o + + 2 5 o - - 2 8 o - o 2 3 o - o 3 8 o o o 3 5 o o - 6 12 o + o 7 8 o - o 8 12 o + o 9 13 o + o 9 10 o o o 10 11 o o o 