data_[Mn21Ru18]
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 [R-3m]
_cell_length_a [4.6378]
_cell_length_b [4.6378]
_cell_length_c [25.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn7Ru6]
_chemical_formula_sum '[Mn21 Ru18]'
_cell_volume [477.3512]
_cell_formula_units_Z [3]
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  18  0.0065  0.5032  0.9099  1.0
  Mn  Mn1  3  -0.0000  -0.0000  0.5000  1.0
  Ru  Ru2  6  0.0000  0.0000  0.0479  1.0
  Ru  Ru3  6  0.0000  0.0000  0.1514  1.0
  Ru  Ru4  6  0.0000  0.0000  0.3377  1.0
]