data_BaReBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   7.64
_cell_angle_alpha   101.55
_cell_angle_beta   101.55
_cell_angle_gamma   48.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReBi2
_chemical_formula_sum   'Ba1 Re1 Bi2'
_cell_volume   119.22
_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  Re3  1  0.36  0.0  0.73  1.0
  Bi  Bi1  1  0.94  0.0  0.39  1.0
  Bi  Bi2  1  0.79  0.0  0.06  1.0

data_BaReBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.62
_cell_length_c   7.64
_cell_angle_alpha   101.55
_cell_angle_beta   90.0
_cell_angle_gamma   114.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReBi2
_chemical_formula_sum   'Ba1 Re1 Bi2'
_cell_volume   119.22
_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  0.0  0.64  0.27  1.0
  Bi  Bi2  1  0.0  0.06  0.61  1.0
  Bi  Bi3  1  0.0  0.21  0.94  1.0

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