data_[Ba4Tl4Se6]
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 [Cm]
_cell_length_a [9.9536]
_cell_length_b [17.5577]
_cell_length_c [15.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Tl2Se3]
_chemical_formula_sum '[Ba4 Tl4 Se6]'
_cell_volume [2649.7241]
_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  0.2316  0.3499  0.4946  1
  Tl  Tl1  4  0.1359  0.8883  0.5053  1
  Se  Se2  4  0.4750  0.2500  0.5001  1
  Se  Se3  2  0.3964  0.5000  0.5000  1
]