data_[Y4Hf4Ta4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9581]
_cell_length_b [3.6365]
_cell_length_c [7.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YHfTa]
_chemical_formula_sum '[Y4 Hf4 Ta4]'
_cell_volume [290.7252]
_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
[
  Y  Y0  2  0.0000  0.0000  0.0000  1
  Y  Y1  2  0.0000  0.0000  0.5000  1
  Hf  Hf2  4  0.1980  0.5000  0.3163  1
  Ta  Ta3  4  0.1808  0.5000  0.8772  1
]