data_Mn2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrMo
_chemical_formula_sum   'Mn2 Cr1 Mo1'
_cell_volume   48.72
_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  0.4  0.4  0.34  1.0
  Mn  Mn2  1  0.4  0.4  0.85  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.09  1.0

data_Mn2CrMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2CrMo
_chemical_formula_sum   'Mn4 Cr2 Mo2'
_cell_volume   97.44
_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  0.4  0.0  0.34  1.0
  Mn  Mn1  2  0.4  0.0  0.85  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.09  1.0

Mn Mn Cr Mo
Mn Mn Cr Mo 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 0 + o o 0 0 o + o 0 1 o o - 1 3 o o + 1 2 o o + 1 2 o + + 1 2 + o + 2 3 o o o 