data_[Ta12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2984]
_cell_length_b [5.2984]
_cell_length_c [16.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaRu]
_chemical_formula_sum '[Ta12 Ru12]'
_cell_volume [391.8342]
_cell_formula_units_Z [12]
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  0.0000  0.0000  0.0953  1
  Ta  Ta1  4  0.3333  0.6667  0.1263  1
  Ta  Ta2  4  0.3333  0.6667  0.6539  1
  Ru  Ru3  6  0.0000  0.5000  0.0000  1
  Ru  Ru4  6  0.1580  0.3159  0.2500  1
]