data_[La2Th2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7976]
_cell_length_b [3.7976]
_cell_length_c [12.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaThAu]
_chemical_formula_sum '[La2 Th2 Au2]'
_cell_volume [177.8523]
_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
[
  La  La0  2  0.0000  0.0000  0.0103  1
  Th  Th1  2  0.0000  0.0000  0.3088  1
  Au  Au2  2  0.0000  0.0000  0.6809  1
]