data_[Mn4Nb5Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0852]
_cell_length_b [3.0852]
_cell_length_c [15.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mn4Nb5Ru]
_chemical_formula_sum '[Mn4 Nb5 Ru1]'
_cell_volume [148.2322]
_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  0.0000  0.2033  1.0
  Mn  Mn1  2  0.0000  0.0000  0.4015  1.0
  Nb  Nb2  2  0.5000  0.5000  0.1079  1.0
  Nb  Nb3  2  0.5000  0.5000  0.3037  1.0
  Nb  Nb4  1  0.5000  0.5000  0.5000  1.0
  Ru  Ru5  1  0.0000  0.0000  0.0000  1.0
]