data_[Al1Tl1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.0774]
_cell_length_b [4.6497]
_cell_length_c [4.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlTlAu2]
_chemical_formula_sum '[Al1 Tl1 Au2]'
_cell_volume [89.9159]
_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
[
  Al  Al0  1  0.2377  0.5000  0.8629  1
  Tl  Tl1  1  0.4671  0.0000  0.4694  1
  Au  Au2  1  0.0037  0.0000  0.9423  1
  Au  Au3  1  0.7915  0.5000  0.2255  1
]