data_LiRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.62
_cell_angle_alpha   98.43
_cell_angle_beta   98.43
_cell_angle_gamma   42.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRe2Bi
_chemical_formula_sum   'Li1 Re2 Bi1'
_cell_volume   73.69
_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  0.97  0.0  0.24  1.0
  Re  Re2  1  0.3  0.0  0.42  1.0
  Re  Re3  1  0.48  0.0  0.54  1.0
  Bi  Bi0  1  0.75  0.0  0.66  1.0

data_LiRe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.44
_cell_length_c   5.62
_cell_angle_alpha   98.43
_cell_angle_beta   90.0
_cell_angle_gamma   111.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRe2Bi
_chemical_formula_sum   'Li1 Re2 Bi1'
_cell_volume   73.69
_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  0.03  0.76  1.0
  Re  Re1  1  0.0  0.52  0.46  1.0
  Re  Re2  1  0.0  0.7  0.58  1.0
  Bi  Bi3  1  0.0  0.25  0.34  1.0

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