data_[Al1Tl1Au4]
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 [P-1]
_cell_length_a [3.7943]
_cell_length_b [4.3223]
_cell_length_c [8.6174]
_cell_angle_alpha [82.3976]
_cell_angle_beta [80.3529]
_cell_angle_gamma [67.7793]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlTlAu4]
_chemical_formula_sum '[Al1 Tl1 Au4]'
_cell_volume [128.6117]
_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  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  1  0.5000  0.0000  0.0000  1.0
  Au  Au2  2  0.0974  0.5657  0.1921  1.0
  Au  Au3  2  0.2820  0.8585  0.6257  1.0
]