data_[Al2Tl4Te1]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8209]
_cell_length_b [8.3370]
_cell_length_c [19.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al2Tl4Te]
_chemical_formula_sum '[Al2 Tl4 Te1]'
_cell_volume [627.5100]
_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  0.9828  0.3393  0.4759  1
  Tl  Tl1  2  0.4847  0.1879  0.5820  1
  Tl  Tl2  1  0.4845  0.5000  0.3629  1
  Tl  Tl3  1  0.9615  0.0000  0.4199  1
  Te  Te4  1  0.9873  0.5000  0.6015  1
]