data_BaRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   152.55
_cell_angle_beta   128.08
_cell_angle_gamma   59.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Bi
_chemical_formula_sum   'Ba1 Re2 Bi1'
_cell_volume   92.15
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.51  0.0  0.02  1.0
  Re  Re3  1  0.0  0.78  0.49  1.0
  Bi  Bi1  1  0.0  0.0  0.5  1.0

data_BaRe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.56
_cell_length_c   6.35
_cell_angle_alpha   115.96
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Bi
_chemical_formula_sum   'Ba1 Re2 Bi1'
_cell_volume   92.15
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.49  0.98  0.49  1.0
  Re  Re2  1  0.51  0.29  0.29  1.0
  Bi  Bi3  1  0.5  0.5  0.5  1.0

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