data_LiNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Br
_chemical_formula_sum   'Li1 Nb2 Br1'
_cell_volume   72.16
_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  0.0  1.0
  Nb  Nb2  1  0.34  0.26  0.49  1.0
  Nb  Nb3  1  0.34  0.74  0.49  1.0
  Br  Br0  1  0.68  0.0  0.0  1.0

data_LiNb2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.25
_cell_length_b   2.98
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   118.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiNb2Br
_chemical_formula_sum   'Li1 Nb2 Br1'
_cell_volume   72.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb1  1  0.34  0.5  0.74  1.0
  Nb  Nb2  1  0.34  0.5  0.26  1.0
  Br  Br3  1  0.68  0.0  0.0  1.0

Li Nb Nb Br
Li Nb Nb Br 0 3 - o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o - o 2 3 o + o 2 3 o + + 