data_[Ba10Tl2Se12]
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 [C2/m]
_cell_length_a [8.1286]
_cell_length_b [14.0845]
_cell_length_c [8.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5TlSe6]
_chemical_formula_sum '[Ba10 Tl2 Se12]'
_cell_volume [877.0288]
_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  0.1650  0.5000  1.0
  Ba  Ba1  4  0.0000  0.3327  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2484  0.1651  0.2491  1.0
  Se  Se5  4  0.2478  0.0000  0.7518  1.0
]