data_Mn3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   5.03
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Mo
_chemical_formula_sum   'Mn6 Mo2'
_cell_volume   97.29
_cell_formula_units_Z   2
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  0.25  1.0
  Mn  Mn1  1  0.06  0.34  0.05  1.0
  Mn  Mn2  1  0.0  0.17  0.65  1.0
  Mn  Mn3  1  0.06  0.52  0.45  1.0
  Mn  Mn4  1  0.06  0.69  0.05  1.0
  Mn  Mn5  1  0.0  0.86  0.65  1.0
  Mo  Mo6  1  0.06  0.0  0.82  1.0
  Mo  Mo7  1  0.0  0.52  0.88  1.0

data_Mn3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.7
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Mo
_chemical_formula_sum   'Mn6 Mo2'
_cell_volume   97.29
_cell_formula_units_Z   2
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  0.35  0.14  1.0
  Mn  Mn1  1  0.0  0.35  0.83  1.0
  Mn  Mn2  1  0.0  0.75  0.0  1.0
  Mn  Mn3  1  0.94  0.55  0.48  1.0
  Mn  Mn4  1  0.94  0.95  0.31  1.0
  Mn  Mn5  1  0.94  0.95  0.66  1.0
  Mo  Mo6  1  0.0  0.12  0.48  1.0
  Mo  Mo7  1  0.94  0.18  0.0  1.0

Mn Mn Mn Mn Mn Mn Mo Mo