data_[Ba6Th2Tl4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6284]
_cell_length_b [14.8574]
_cell_length_c [8.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Th(TlTe3)2]
_chemical_formula_sum '[Ba6 Th2 Tl4 Te12]'
_cell_volume [984.8111]
_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  4  0.0000  0.1743  0.5000  1
  Ba  Ba1  2  0.0000  0.5000  0.5000  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  4  0.0000  0.3370  0.0000  1
  Te  Te4  8  0.2302  0.1536  0.2321  1
  Te  Te5  4  0.2238  0.0000  0.7647  1
]