data_[Ba6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.8660]
_cell_length_b [16.7079]
_cell_length_c [19.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaTe]
_chemical_formula_sum '[Ba6 Te6]'
_cell_volume [3214.7092]
_cell_formula_units_Z [6]
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  0.1279  0.2227  0.5330  1
  Ba  Ba1  2  0.7052  0.3158  0.4896  1
  Ba  Ba2  1  0.1928  0.5000  0.5572  1
  Ba  Ba3  1  0.7564  0.0000  0.3676  1
  Te  Te4  2  0.3765  0.3405  0.4936  1
  Te  Te5  2  0.8822  0.1614  0.4229  1
  Te  Te6  2  0.9446  0.3635  0.5985  1
]