data_[Mn8Re3Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6693]
_cell_length_b [4.6693]
_cell_length_c [7.6847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mn8Re3Mo]
_chemical_formula_sum '[Mn8 Re3 Mo1]'
_cell_volume [145.0942]
_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  0.1605  0.3209  0.2494  1
  Mn  Mn1  3  0.5065  0.0130  0.7509  1
  Mn  Mn2  1  0.3333  0.6667  0.0000  1
  Mn  Mn3  1  0.3333  0.6667  0.5006  1
  Re  Re4  1  0.0000  0.0000  0.9343  1
  Re  Re5  1  0.6667  0.3333  0.0675  1
  Re  Re6  1  0.6667  0.3333  0.4308  1
  Mo  Mo7  1  0.0000  0.0000  0.5659  1
]