data_LiBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.94
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2Br
_chemical_formula_sum   'Li1 Bi2 Br1'
_cell_volume   120.64
_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  Li3  1  0.27  0.0  0.58  1.0
  Bi  Bi0  1  0.61  0.97  0.04  1.0
  Bi  Bi1  1  0.66  0.0  0.64  1.0
  Br  Br2  1  0.37  0.97  0.47  1.0

data_LiBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.94
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2Br
_chemical_formula_sum   'Li1 Bi2 Br1'
_cell_volume   120.64
_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  0.27  0.0  0.58  1.0
  Bi  Bi1  1  0.61  0.97  0.04  1.0
  Bi  Bi2  1  0.66  0.0  0.64  1.0
  Br  Br3  1  0.37  0.97  0.47  1.0

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