data_Mn2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   132.81
_cell_angle_beta   132.81
_cell_angle_gamma   68.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiBi
_chemical_formula_sum   'Mn2 Ni1 Bi1'
_cell_volume   63.02
_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  Mn1  1  0.97  0.0  0.03  1.0
  Mn  Mn2  1  0.0  0.97  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.06  1.0

data_Mn2NiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   124.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2NiBi
_chemical_formula_sum   'Mn4 Ni2 Bi2'
_cell_volume   126.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.01  0.99  0.06  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.06  1.0

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