data_Zn(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(NiS2)2
_chemical_formula_sum   'Zn2 Ni4 S8'
_cell_volume   229.64
_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  0.43  0.43  0.43  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.65  0.65  0.08  1.0
  Ni  Ni3  1  0.08  0.65  0.65  1.0
  Ni  Ni4  1  0.08  0.08  0.08  1.0
  Ni  Ni5  1  0.65  0.08  0.65  1.0
  S  S6  1  0.37  0.21  0.21  1.0
  S  S7  1  0.21  0.21  0.37  1.0
  S  S8  1  0.37  0.37  0.37  1.0
  S  S9  1  0.78  0.94  0.94  1.0
  S  S10  1  0.94  0.78  0.94  1.0
  S  S11  1  0.94  0.94  0.78  1.0
  S  S12  1  0.21  0.37  0.21  1.0
  S  S13  1  0.78  0.78  0.78  1.0

data_Zn(NiS2)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   16.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn(NiS2)2
_chemical_formula_sum   'Zn6 Ni12 S24'
_cell_volume   688.92
_cell_formula_units_Z   6
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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.57  1.0
  Ni  Ni2  9  0.05  0.52  0.88  1.0
  Ni  Ni3  3  0.0  0.0  0.92  1.0
  S  S4  9  0.05  0.11  0.74  1.0
  S  S5  9  0.11  0.05  0.11  1.0
  S  S6  3  0.0  0.0  0.22  1.0
  S  S7  3  0.0  0.0  0.63  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 8 o o o 1 4 o o o 2 13 o o - 3 13 - o o 5 13 o - o 6 12 o o o 6 7 o o o 7 12 o o o 9 10 o o o 9 11 o o o 9 13 o o o 10 11 o o o 10 13 o o o 11 13 o o o 