data_[Mn2Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.7002]
_cell_length_b [6.6592]
_cell_length_c [8.4823]
_cell_angle_alpha [109.7340]
_cell_angle_beta [97.7514]
_cell_angle_gamma [100.8823]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnRu4]
_chemical_formula_sum '[Mn2 Ru8]'
_cell_volume [137.6902]
_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  0.0000  0.0000  0.0000  1
  Mn  Mn1  1  0.5000  0.0000  0.5000  1
  Ru  Ru2  2  0.0335  0.4132  0.1191  1
  Ru  Ru3  2  0.2313  0.3779  0.5720  1
  Ru  Ru4  2  0.2852  0.2079  0.8081  1
  Ru  Ru5  2  0.4796  0.8072  0.7172  1
]