data_[Ta4Hg4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.5475]
_cell_length_b [3.6628]
_cell_length_c [14.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaHgAu]
_chemical_formula_sum '[Ta4 Hg4 Au4]'
_cell_volume [245.7370]
_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  0.2450  0.0000  0.4245  1.0
  Hg  Hg1  4  0.0398  0.0000  0.1026  1.0
  Au  Au2  4  0.2249  0.5000  0.2790  1.0
]