data_[Ta12Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.2443]
_cell_length_b [9.6767]
_cell_length_c [4.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta3Au]
_chemical_formula_sum '[Ta12 Au4]'
_cell_volume [288.5722]
_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  8  0.2446  0.3941  0.2500  1.0
  Ta  Ta1  4  0.0000  0.1302  0.2500  1.0
  Au  Au2  4  0.0000  0.3456  0.7500  1.0
]