data_[Zn2Ni4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8512]
_cell_length_b [6.8512]
_cell_length_c [6.9029]
_cell_angle_alpha [60.9930]
_cell_angle_beta [60.3617]
_cell_angle_gamma [60.4954]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn(NiS2)2]
_chemical_formula_sum '[Zn2 Ni4 S8]'
_cell_volume [232.2872]
_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  0.0000  0.0000  0.0000  1
  Zn  Zn1  1  0.0000  0.5000  0.5000  1
  Ni  Ni2  1  0.0000  0.5000  0.0000  1
  Ni  Ni3  1  0.5000  0.0000  0.0000  1
  Ni  Ni4  1  0.5000  0.5000  0.0000  1
  Ni  Ni5  1  0.5000  0.5000  0.5000  1
  S  S6  2  0.2436  0.2822  0.7517  1
  S  S7  2  0.2491  0.7181  0.7876  1
  S  S8  2  0.2637  0.2682  0.2053  1
  S  S9  2  0.2923  0.7328  0.2396  1
]