data_[Ba8Nd8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.0602]
_cell_length_b [15.3270]
_cell_length_c [10.2486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaNdRu]
_chemical_formula_sum '[Ba8 Nd8 Ru8]'
_cell_volume [794.8533]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  8  0.0000  0.1062  0.3808  1
  Nd  Nd1  8  0.0000  0.1579  0.8714  1
  Ru  Ru2  8  0.0000  0.2490  0.1268  1
]