data_[Ba1Ni1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2327]
_cell_length_b [6.3717]
_cell_length_c [6.3793]
_cell_angle_alpha [96.7625]
_cell_angle_beta [109.9072]
_cell_angle_gamma [111.6355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNiCl6]
_chemical_formula_sum '[Ba1 Ni1 Cl6]'
_cell_volume [212.6681]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.1873  0.7895  0.1710  1.0
  Cl  Cl3  2  0.2160  0.0408  0.7792  1.0
  Cl  Cl4  2  0.3237  0.3323  0.2681  1.0
]