data_[Ta2Cu1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0560]
_cell_length_b [3.6508]
_cell_length_c [5.9738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ta2CuAu]
_chemical_formula_sum '[Ta2 Cu1 Au1]'
_cell_volume [66.6482]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9846  1.0
  Ta  Ta1  1  0.5000  0.5000  0.2497  1.0
  Cu  Cu2  1  0.5000  0.5000  0.7494  1.0
  Au  Au3  1  0.0000  0.0000  0.5163  1.0
]