data_[Ta12Ir2Ru10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4485]
_cell_length_b [4.3228]
_cell_length_c [7.0793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta6IrRu5]
_chemical_formula_sum '[Ta12 Ir2 Ru10]'
_cell_volume [385.6650]
_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
[
  Ta  Ta0  4  0.0240  0.5000  0.7693  1
  Ta  Ta1  4  0.1588  0.0000  0.4126  1
  Ta  Ta2  4  0.1803  0.0000  0.9304  1
  Ru  Ru3  4  0.1636  0.5000  0.1958  1
  Ru  Ru4  4  0.1672  0.5000  0.6360  1
  Ir  Ir5  2  0.0000  0.0000  0.0000  1
  Ru  Ru6  2  0.0000  0.0000  0.5000  1
]