data_[Ba2Tl4As2Se8]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9497]
_cell_length_b [8.2176]
_cell_length_c [8.7508]
_cell_angle_alpha [78.7365]
_cell_angle_beta [81.3715]
_cell_angle_gamma [72.6800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaTl2AsSe4]
_chemical_formula_sum '[Ba2 Tl4 As2 Se8]'
_cell_volume [532.6524]
_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  1  0.0173  0.6256  0.0052  1.0
  Ba  Ba1  1  0.9494  0.9763  0.4379  1.0
  Tl  Tl2  1  0.4119  0.9470  0.6589  1.0
  Tl  Tl3  1  0.4963  0.4934  0.4307  1.0
  Tl  Tl4  1  0.5315  0.4907  0.9264  1.0
  Tl  Tl5  1  0.9966  0.4827  0.5440  1.0
  As  As6  1  0.4632  0.9623  0.1635  1.0
  As  As7  1  0.9738  0.1074  0.9189  1.0
  Se  Se8  1  0.2337  0.2145  0.8278  1.0
  Se  Se9  1  0.2346  0.7113  0.6710  1.0
  Se  Se10  1  0.2675  0.7760  0.1864  1.0
  Se  Se11  1  0.3300  0.1446  0.3702  1.0
  Se  Se12  1  0.7205  0.7668  0.2851  1.0
  Se  Se13  1  0.7319  0.7706  0.7484  1.0
  Se  Se14  1  0.7835  0.2440  0.7045  1.0
  Se  Se15  1  0.8584  0.2867  0.1211  1.0
]