data_[Li1Ni1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7654]
_cell_length_b [6.7977]
_cell_length_c [6.8431]
_cell_angle_alpha [70.4119]
_cell_angle_beta [89.9500]
_cell_angle_gamma [79.9658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiBr6]
_chemical_formula_sum '[Li1 Ni1 Br6]'
_cell_volume [248.3221]
_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
[
  Li  Li0  1  0.0000  0.5000  0.0000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0768  0.6625  0.2772  1.0
  Br  Br3  2  0.2141  0.8449  0.7783  1.0
  Br  Br4  2  0.3166  0.1224  0.1529  1.0
]