data_MnBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi3
_chemical_formula_sum   'Mn1 Bi3'
_cell_volume   113.03
_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
  Bi  Bi0  1  0.71  0.06  0.01  1.0
  Bi  Bi1  1  0.71  0.94  0.01  1.0
  Bi  Bi2  1  0.41  0.0  0.0  1.0

data_MnBi3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.36
_cell_length_b   4.01
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnBi3
_chemical_formula_sum   'Mn1 Bi3'
_cell_volume   113.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Bi  Bi1  1  0.41  0.0  0.0  1.0
  Bi  Bi2  1  0.71  0.0  0.06  1.0
  Bi  Bi3  1  0.71  0.0  0.94  1.0

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