data_[Ti4Nb2B4Ru10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.3554]
_cell_length_b [9.3554]
_cell_length_c [3.0366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2NbB2Ru5]
_chemical_formula_sum '[Ti4 Nb2 B4 Ru10]'
_cell_volume [265.7726]
_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
[
  Ti  Ti0  4  0.1756  0.6756  0.0000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.0000  1.0
  B  B2  4  0.1214  0.3786  0.0000  1.0
  Ru  Ru3  8  0.0735  0.2170  0.5000  1.0
  Ru  Ru4  2  0.0000  0.5000  0.5000  1.0
]