data_LiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   31.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Br
_chemical_formula_sum   'Li1 Ni2 Br1'
_cell_volume   60.21
_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  Li1  1  0.0  0.0  0.61  1.0
  Ni  Ni2  1  0.6  0.0  0.76  1.0
  Ni  Ni3  1  0.0  0.0  0.09  1.0
  Br  Br0  1  0.6  0.0  0.93  1.0

data_LiNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.23
_cell_length_c   6.03
_cell_angle_alpha   105.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Br
_chemical_formula_sum   'Li1 Ni2 Br1'
_cell_volume   60.21
_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  0.61  0.61  1.0
  Ni  Ni1  1  0.0  0.09  0.09  1.0
  Ni  Ni2  1  0.4  0.76  0.76  1.0
  Br  Br3  1  0.4  0.93  0.93  1.0

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