data_[Mn5Ru3]
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 [Pmmm]
_cell_length_a [3.0603]
_cell_length_b [4.1896]
_cell_length_c [8.3334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mn5Ru3]
_chemical_formula_sum '[Mn5 Ru3]'
_cell_volume [106.8439]
_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  2  0.0000  0.5000  0.2452  1
  Mn  Mn1  1  0.0000  0.0000  0.0000  1
  Mn  Mn2  1  0.0000  0.0000  0.5000  1
  Mn  Mn3  1  0.5000  0.5000  0.0000  1
  Ru  Ru4  2  0.5000  0.0000  0.2469  1
  Ru  Ru5  1  0.5000  0.5000  0.5000  1
]