data_MnReBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   135.58
_cell_angle_beta   135.58
_cell_angle_gamma   64.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnReBi2
_chemical_formula_sum   'Mn1 Re1 Bi2'
_cell_volume   84.6
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.11  0.0  0.36  1.0
  Bi  Bi0  1  0.0  0.0  0.73  1.0
  Bi  Bi1  1  0.0  0.11  0.36  1.0

data_MnReBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.59
_cell_angle_alpha   112.21
_cell_angle_beta   112.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnReBi2
_chemical_formula_sum   'Mn1 Re1 Bi2'
_cell_volume   84.6
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.64  0.0  0.75  1.0
  Bi  Bi2  1  0.27  0.0  0.27  1.0
  Bi  Bi3  1  0.75  0.11  0.75  1.0

Mn Re Bi Bi
Mn Re Bi Bi 0 3 o o o 0 2 o o - 0 1 o o o 1 3 o o o 