data_LaRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   129.69
_cell_angle_beta   129.69
_cell_angle_gamma   73.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2Bi
_chemical_formula_sum   'La1 Re2 Bi1'
_cell_volume   85.47
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.25  0.0  0.11  1.0
  Re  Re3  1  0.0  0.25  0.11  1.0
  Bi  Bi0  1  0.0  0.0  0.23  1.0

data_LaRe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   126.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaRe2Bi
_chemical_formula_sum   'La2 Re4 Bi2'
_cell_volume   170.94
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Re  Re1  4  0.01  0.12  0.14  1.0
  Bi  Bi2  2  0.27  0.5  0.77  1.0

La Re Re Bi
La Re Re Bi 0 2 o o o 0 1 o o o 0 3 o o o 