data_LiReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   153.66
_cell_angle_beta   153.66
_cell_angle_gamma   37.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReBr
_chemical_formula_sum   'Li1 Re1 Br1'
_cell_volume   52.98
_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  0.9  1.0
  Re  Re2  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.0  0.0  0.21  1.0

data_LiReBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiReBr
_chemical_formula_sum   'Li2 Re2 Br2'
_cell_volume   105.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.1  1.0
  Re  Re1  2  0.0  0.0  0.88  1.0
  Br  Br2  2  0.0  0.0  0.79  1.0

Li Re Br
Li Re Br 0 1 o o + 1 2 o o o 