data_[Ba1Al2Te1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4060]
_cell_length_b [4.1918]
_cell_length_c [6.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaAl2Te]
_chemical_formula_sum '[Ba1 Al2 Te1]'
_cell_volume [121.7753]
_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
[
  Ba  Ba0  1  0.3992  0.0000  0.5154  1
  Al  Al1  1  0.3514  0.5000  0.1061  1
  Al  Al2  1  0.8297  0.0000  0.1009  1
  Te  Te3  1  0.9199  0.5000  0.7777  1
]