data_[Al2Tl1Ga4]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2756]
_cell_length_b [5.4466]
_cell_length_c [5.8893]
_cell_angle_alpha [63.4110]
_cell_angle_beta [71.4614]
_cell_angle_gamma [77.6450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2TlGa4]
_chemical_formula_sum '[Al2 Tl1 Ga4]'
_cell_volume [142.9610]
_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  2  0.4876  0.5478  0.2207  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Ga  Ga2  2  0.0407  0.6239  0.6503  1
  Ga  Ga3  2  0.4083  0.0252  0.2989  1
]