data_Li2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.73
_cell_angle_alpha   114.5
_cell_angle_beta   114.5
_cell_angle_gamma   32.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ReBr
_chemical_formula_sum   'Li2 Re1 Br1'
_cell_volume   62.88
_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  0.16  0.0  0.26  1.0
  Li  Li2  1  0.87  0.0  0.01  1.0
  Re  Re3  1  0.01  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Li2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.73
_cell_length_c   5.24
_cell_angle_alpha   114.5
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ReBr
_chemical_formula_sum   'Li2 Re1 Br1'
_cell_volume   62.88
_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  0.01  0.87  1.0
  Li  Li1  1  0.0  0.26  0.16  1.0
  Re  Re2  1  0.0  0.13  0.01  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Li Li Re Br
Li Li Re Br 0 2 o o o 1 3 + o o 1 2 + o o 2 3 o o o 