data_[Ba4Ni8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.5316]
_cell_length_b [10.8009]
_cell_length_c [5.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNi2S3]
_chemical_formula_sum '[Ba4 Ni8 S12]'
_cell_volume [494.8543]
_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
[
  Ba  Ba0  4  0.0000  0.3214  0.2500  1.0
  Ni  Ni1  8  0.1587  0.0000  0.0000  1.0
  S  S2  8  0.2080  0.3758  0.7500  1.0
  S  S3  4  0.0000  0.1009  0.7500  1.0
]