data_MnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2
_chemical_formula_sum   'Mn3 Mo6'
_cell_volume   130.07
_cell_formula_units_Z   3
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
  Mn  Mn1  1  0.0  0.05  0.53  1.0
  Mn  Mn2  1  0.5  0.02  0.53  1.0
  Mo  Mo3  1  0.07  0.6  0.53  1.0
  Mo  Mo4  1  0.93  0.59  0.0  1.0
  Mo  Mo5  1  0.85  0.0  0.53  1.0
  Mo  Mo6  1  0.58  0.47  0.53  1.0
  Mo  Mo7  1  0.15  0.0  0.0  1.0
  Mo  Mo8  1  0.43  0.48  0.0  1.0

data_MnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2
_chemical_formula_sum   'Mn3 Mo6'
_cell_volume   130.07
_cell_formula_units_Z   3
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
  Mn  Mn1  1  0.53  0.0  0.05  1.0
  Mn  Mn2  1  0.53  0.5  0.02  1.0
  Mo  Mo3  1  0.0  0.15  0.0  1.0
  Mo  Mo4  1  0.0  0.93  0.59  1.0
  Mo  Mo5  1  0.0  0.43  0.48  1.0
  Mo  Mo6  1  0.53  0.07  0.6  1.0
  Mo  Mo7  1  0.53  0.58  0.47  1.0
  Mo  Mo8  1  0.53  0.85  0.0  1.0

Mn Mn Mn Mo Mo Mo Mo Mo Mo
Mn Mn Mn Mo Mo Mo Mo Mo Mo 0 7 o o o 1 5 - o o 2 7 o o o 2 7 o o + 2 3 o - o 2 6 o o o 2 5 o o o 2 2 o o + 3 4 - o o 3 4 - o + 6 8 o o o 6 8 o o + 