data_[Ba2Tl2In2Te6]
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
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4600]
_cell_length_b [4.6234]
_cell_length_c [12.4770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlInTe3]
_chemical_formula_sum '[Ba2 Tl2 In2 Te6]'
_cell_volume [487.7601]
_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  0.1977  0.7500  0.6819  1.0
  Tl  Tl1  2  0.2709  0.2500  0.0572  1.0
  In  In2  2  0.2597  0.7500  0.3161  1.0
  Te  Te3  2  0.0078  0.7500  0.1628  1.0
  Te  Te4  2  0.2056  0.2500  0.4520  1.0
  Te  Te5  2  0.4663  0.2500  0.8000  1.0
]