data_[Ba4Tl4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6454]
_cell_length_b [5.5095]
_cell_length_c [17.1714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTlTe3]
_chemical_formula_sum '[Ba4 Tl4 Te12]'
_cell_volume [817.9028]
_cell_formula_units_Z [4]
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  0.1925  0.7500  0.6915  1
  Tl  Tl1  4  0.1754  0.2500  0.9039  1
  Te  Te2  4  0.0512  0.7500  0.2394  1
  Te  Te3  4  0.1840  0.7500  0.0711  1
  Te  Te4  4  0.1927  0.2500  0.4057  1
]