data_[Nd2B2Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5157]
_cell_length_b [5.5157]
_cell_length_c [7.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NdBRu4]
_chemical_formula_sum '[Nd2 B2 Ru8]'
_cell_volume [188.5746]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.0000  1
  Nd  Nd1  1  0.0000  0.0000  0.5000  1
  B  B2  2  0.3333  0.6667  0.5000  1
  Ru  Ru3  6  0.0000  0.5000  0.2919  1
  Ru  Ru4  2  0.3333  0.6667  0.0000  1
]