data_[Ba2Tl2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5871]
_cell_length_b [6.6944]
_cell_length_c [7.6149]
_cell_angle_alpha [98.1159]
_cell_angle_beta [97.7119]
_cell_angle_gamma [99.4107]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaTlSe3]
_chemical_formula_sum '[Ba2 Tl2 Se6]'
_cell_volume [323.6741]
_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  0.3525  0.6426  0.7522  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5000  1.0
  Se  Se3  2  0.1679  0.3522  0.3470  1.0
  Se  Se4  2  0.2771  0.7108  0.2391  1.0
  Se  Se5  2  0.3647  0.1677  0.8383  1.0
]