data_[Mn8Mo1Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6726]
_cell_length_b [4.6726]
_cell_length_c [7.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mn8MoRu3]
_chemical_formula_sum '[Mn8 Mo1 Ru3]'
_cell_volume [144.0645]
_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  0.1591  0.3182  0.2497  1
  Mn  Mn1  3  0.5079  0.0158  0.7531  1
  Mn  Mn2  1  0.3333  0.6667  0.5003  1
  Mn  Mn3  1  0.3333  0.6667  0.9990  1
  Mo  Mo4  1  0.0000  0.0000  0.5643  1
  Ru  Ru5  1  0.0000  0.0000  0.9308  1
  Ru  Ru6  1  0.6667  0.3333  0.0686  1
  Ru  Ru7  1  0.6667  0.3333  0.4286  1
]