data_[Ta2Hg2Au2]
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 [P-1]
_cell_length_a [2.9083]
_cell_length_b [2.9213]
_cell_length_c [14.8154]
_cell_angle_alpha [91.1331]
_cell_angle_beta [94.2788]
_cell_angle_gamma [101.3829]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaHgAu]
_chemical_formula_sum '[Ta2 Hg2 Au2]'
_cell_volume [122.9730]
_cell_formula_units_Z [2]
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  2  0.2182  0.2355  0.4248  1.0
  Hg  Hg1  2  0.0534  0.5734  0.1016  1.0
  Au  Au2  2  0.3469  0.2862  0.7197  1.0
]