data_[Ta12Si12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3142]
_cell_length_b [11.2054]
_cell_length_c [6.5171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TaSiRu]
_chemical_formula_sum '[Ta12 Si12 Ru12]'
_cell_volume [534.1290]
_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  0.2500  0.1958  0.2080  1.0
  Ta  Ta1  4  0.2500  0.5015  0.0830  1.0
  Ta  Ta2  4  0.2500  0.7191  0.7211  1.0
  Si  Si3  8  0.0035  0.1669  0.5043  1.0
  Si  Si4  4  0.2500  0.5292  0.4990  1.0
  Ru  Ru5  8  0.0339  0.1244  0.8792  1.0
  Ru  Ru6  4  0.0000  0.0000  0.2509  1.0
]