data_[Ba4Al2Te2]
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 [Cm]
_cell_length_a [12.8301]
_cell_length_b [4.4534]
_cell_length_c [5.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2AlTe]
_chemical_formula_sum '[Ba4 Al2 Te2]'
_cell_volume [315.2154]
_cell_formula_units_Z [2]
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  2  0.2535  0.0000  0.5976  1
  Ba  Ba1  2  0.4935  0.5000  0.1503  1
  Al  Al2  2  0.2169  0.5000  0.0695  1
  Te  Te3  2  0.0362  0.5000  0.6826  1
]