data_LaRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2Bi
_chemical_formula_sum   'La1 Re2 Bi1'
_cell_volume   89.37
_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  0.01  1.0
  Re  Re2  1  0.59  0.59  0.43  1.0
  Re  Re3  1  0.0  0.0  0.8  1.0
  Bi  Bi0  1  0.59  0.59  0.96  1.0

data_LaRe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaRe2Bi
_chemical_formula_sum   'La2 Re4 Bi2'
_cell_volume   178.74
_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  0.01  1.0
  Re  Re1  2  0.0  0.0  0.8  1.0
  Re  Re2  2  0.09  0.5  0.43  1.0
  Bi  Bi3  2  0.09  0.5  0.96  1.0

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