data_[Ba1Li1Cr1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.9331]
_cell_length_b [6.9331]
_cell_length_c [6.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaLiCrBr6]
_chemical_formula_sum '[Ba1 Li1 Cr1 Br6]'
_cell_volume [288.9134]
_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  0.3333  0.6667  0.0000  1.0
  Li  Li1  1  0.6667  0.3333  0.5000  1.0
  Cr  Cr2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  6  0.3119  0.0279  0.7116  1.0
]