data_[Zr4Ni4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6139]
_cell_length_b [3.7087]
_cell_length_c [5.9172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrNiS2]
_chemical_formula_sum '[Zr4 Ni4 S8]'
_cell_volume [276.8158]
_cell_formula_units_Z [4]
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  4  0.1197  0.7500  0.4809  1.0
  Ni  Ni1  4  0.0382  0.2500  0.1541  1.0
  S  S2  4  0.0529  0.2500  0.7636  1.0
  S  S3  4  0.2092  0.2500  0.2556  1.0
]