data_LiNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   138.47
_cell_angle_beta   104.13
_cell_angle_gamma   90.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiBr2
_chemical_formula_sum   'Li1 Ni1 Br2'
_cell_volume   85.76
_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  Li2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.84  0.0  0.99  1.0
  Br  Br1  1  0.0  0.19  0.67  1.0

data_LiNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   75.87
_cell_angle_beta   69.24
_cell_angle_gamma   69.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiBr2
_chemical_formula_sum   'Li1 Ni1 Br2'
_cell_volume   85.76
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  -0.0  0.66  1.0
  Br  Br2  1  0.0  0.16  0.99  1.0
  Br  Br3  1  0.19  -0.0  0.48  1.0

Li Ni Br Br
Li Ni Br Br 0 2 - o - 1 3 o o o 