data_[Zr2Ni2S6]
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 [Pmc2_1]
_cell_length_a [18.2269]
_cell_length_b [6.7332]
_cell_length_c [6.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrNiS3]
_chemical_formula_sum '[Zr2 Ni2 S6]'
_cell_volume [777.0646]
_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
[
  Zr  Zr0  2  0.5000  0.3875  0.1643  1
  Ni  Ni1  2  0.5000  0.1810  0.7451  1
  S  S2  4  0.4115  0.3833  0.8528  1
  S  S3  2  0.5000  0.1007  0.4117  1
]