data_[Li2Ni2Br6]
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 [Pmc2_1]
_cell_length_a [18.7571]
_cell_length_b [4.4490]
_cell_length_c [12.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LiNiBr3]
_chemical_formula_sum '[Li2 Ni2 Br6]'
_cell_volume [1080.0014]
_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  2  0.0000  0.1454  0.9008  1
  Ni  Ni1  2  0.0000  0.3459  0.1216  1
  Br  Br2  4  0.1002  0.1977  0.0346  1
  Br  Br3  2  0.0000  0.3497  0.3002  1
]