data_[Tl6In2Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmn2_1]
_cell_length_a [11.7519]
_cell_length_b [7.3889]
_cell_length_c [7.2872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3InTe4]
_chemical_formula_sum '[Tl6 In2 Te8]'
_cell_volume [632.7761]
_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
[
  Tl  Tl0  4  0.2493  0.2106  0.0294  1
  Tl  Tl1  2  0.0000  0.2716  0.5534  1
  In  In2  2  0.0000  0.6853  0.9994  1
  Te  Te3  4  0.2189  0.8001  0.1048  1
  Te  Te4  2  0.0000  0.3083  0.0843  1
  Te  Te5  2  0.0000  0.7293  0.6098  1
]