data_MnAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.79
_cell_angle_alpha   103.15
_cell_angle_beta   103.15
_cell_angle_gamma   39.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Bi
_chemical_formula_sum   'Mn1 Al2 Bi1'
_cell_volume   80.62
_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  Mn3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.24  0.0  0.64  1.0
  Al  Al1  1  0.29  0.0  0.98  1.0
  Bi  Bi2  1  0.76  0.0  0.81  1.0

data_MnAl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.74
_cell_length_c   5.79
_cell_angle_alpha   103.15
_cell_angle_beta   90.0
_cell_angle_gamma   109.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Bi
_chemical_formula_sum   'Mn1 Al2 Bi1'
_cell_volume   80.62
_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
  Al  Al1  1  0.0  0.71  0.02  1.0
  Al  Al2  1  0.0  0.76  0.36  1.0
  Bi  Bi3  1  0.0  0.24  0.19  1.0

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