data_[Ta6B6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.8700]
_cell_length_b [3.2184]
_cell_length_c [6.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaBRu]
_chemical_formula_sum '[Ta6 B6 Ru6]'
_cell_volume [222.3443]
_cell_formula_units_Z [6]
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
[
  Ta  Ta0  4  0.0437  0.0000  0.7771  1.0
  Ta  Ta1  2  0.2500  0.0000  0.1449  1.0
  B  B2  4  0.0849  0.5000  0.0490  1.0
  B  B3  2  0.2500  0.0000  0.5514  1.0
  Ru  Ru4  4  0.1249  0.5000  0.4258  1.0
  Ru  Ru5  2  0.2500  0.5000  0.7985  1.0
]