data_[Mn8Nb3Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7898]
_cell_length_b [4.7898]
_cell_length_c [7.8655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mn8Nb3Mo]
_chemical_formula_sum '[Mn8 Nb3 Mo1]'
_cell_volume [156.2771]
_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  Mn0  3  0.1615  0.8385  0.7481  1.0
  Mn  Mn1  3  0.5048  0.0095  0.2522  1.0
  Mn  Mn2  1  0.3333  0.6667  0.0024  1.0
  Mn  Mn3  1  0.3333  0.6667  0.5014  1.0
  Nb  Nb4  1  0.0000  0.0000  0.0640  1.0
  Nb  Nb5  1  0.6667  0.3333  0.5592  1.0
  Nb  Nb6  1  0.6667  0.3333  0.9366  1.0
  Mo  Mo7  1  0.0000  0.0000  0.4353  1.0
]