data_Mn2BiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2BiMo
_chemical_formula_sum   'Mn2 Bi1 Mo1'
_cell_volume   63.78
_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  0.55  0.55  0.26  1.0
  Mn  Mn2  1  0.55  0.55  0.35  1.0
  Bi  Bi0  1  0.0  0.0  0.31  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Mn2BiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2BiMo
_chemical_formula_sum   'Mn4 Bi2 Mo2'
_cell_volume   127.56
_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  2  0.05  0.5  0.26  1.0
  Mn  Mn1  2  0.05  0.5  0.35  1.0
  Bi  Bi2  2  0.0  0.0  0.31  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

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