data_[Ba1Sn6Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [11.3464]
_cell_length_b [11.3464]
_cell_length_c [4.6904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ba(Sn3Te4)2]
_chemical_formula_sum '[Ba1 Sn6 Te8]'
_cell_volume [522.9513]
_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  0.0000  0.0000  0.5000  1
  Sn  Sn1  6  0.1366  0.4706  0.7263  1
  Te  Te2  6  0.0287  0.7173  0.7626  1
  Te  Te3  2  0.3333  0.6667  0.2447  1
]