data_MnBi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi5
_chemical_formula_sum   'Mn1 Bi5'
_cell_volume   160.89
_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  Mn5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.18  0.0  0.59  1.0
  Bi  Bi1  1  0.9  0.56  0.59  1.0
  Bi  Bi2  1  0.91  0.62  0.59  1.0
  Bi  Bi3  1  0.99  0.73  0.0  1.0
  Bi  Bi4  1  0.0  0.46  0.0  1.0

data_MnBi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi5
_chemical_formula_sum   'Mn1 Bi5'
_cell_volume   160.89
_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
  Bi  Bi1  1  0.0  0.0  0.46  1.0
  Bi  Bi2  1  0.0  0.99  0.73  1.0
  Bi  Bi3  1  0.59  0.18  0.0  1.0
  Bi  Bi4  1  0.59  0.9  0.56  1.0
  Bi  Bi5  1  0.59  0.91  0.62  1.0

Mn Bi Bi Bi Bi Bi
Mn Bi Bi Bi Bi Bi 0 4 - - o 0 1 o o - 1 4 - - + 1 3 - - o 1 2 - - o 2 3 o o o 4 5 + o o 