data_[Ba12Ni2S4I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0691]
_cell_length_b [13.9450]
_cell_length_c [8.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6NiS2I3]
_chemical_formula_sum '[Ba12 Ni2 S4 I6]'
_cell_volume [935.8670]
_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
[
  Ba  Ba0  8  0.2295  0.1630  0.1998  1.0
  Ba  Ba1  4  0.2397  0.5000  0.2006  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3336  0.0000  1.0
  I  I4  4  0.0000  0.1699  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]