data_[Tl2In2Ge2Te6]
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
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8989]
_cell_length_b [4.5004]
_cell_length_c [10.9458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlInGeTe3]
_chemical_formula_sum '[Tl2 In2 Ge2 Te6]'
_cell_volume [419.6430]
_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  2  0.2331  0.2500  0.2357  1.0
  In  In1  2  0.0962  0.2500  0.6403  1.0
  Ge  Ge2  2  0.3310  0.7500  0.8975  1.0
  Te  Te3  2  0.0823  0.2500  0.8898  1.0
  Te  Te4  2  0.2266  0.7500  0.5386  1.0
  Te  Te5  2  0.4659  0.7500  0.1551  1.0
]