data_[Li4Ni2Br12]
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 [P2_1/c]
_cell_length_a [6.5991]
_cell_length_b [6.7183]
_cell_length_c [12.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2NiBr6]
_chemical_formula_sum '[Li4 Ni2 Br12]'
_cell_volume [468.5047]
_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
[
  Li  Li0  4  0.1840  0.0048  0.6801  1.0
  Ni  Ni1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1778  0.6671  0.8147  1.0
  Br  Br3  4  0.2082  0.2137  0.4996  1.0
  Br  Br4  4  0.4550  0.7306  0.1365  1.0
]