data_[Ta8Pd12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0558]
_cell_length_b [3.8604]
_cell_length_c [9.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Pd3Ru]
_chemical_formula_sum '[Ta8 Pd12 Ru4]'
_cell_volume [382.9484]
_cell_formula_units_Z [4]
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  0.0263  0.5000  0.8591  1
  Ta  Ta1  4  0.2188  0.0000  0.8657  1
  Pd  Pd2  4  0.0361  0.0000  0.3665  1
  Ru  Ru3  4  0.1238  0.0000  0.1250  1
  Pd  Pd4  4  0.1280  0.5000  0.6328  1
  Pd  Pd5  4  0.2083  0.5000  0.3774  1
]