data_[Al2Te1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3010]
_cell_length_b [3.3010]
_cell_length_c [9.3364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Al2TeBr]
_chemical_formula_sum '[Al2 Te1 Br1]'
_cell_volume [101.7345]
_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  0.0000  0.0367  1
  Al  Al1  1  0.5000  0.5000  0.2249  1
  Te  Te2  1  0.5000  0.5000  0.8314  1
  Br  Br3  1  0.0000  0.0000  0.4070  1
]