data_[Tl12Ge4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1940]
_cell_length_b [13.5402]
_cell_length_c [8.6873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3GeTe3]
_chemical_formula_sum '[Tl12 Ge4 Te12]'
_cell_volume [1059.8018]
_cell_formula_units_Z [4]
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  0.0000  0.1609  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2441  0.0000  1.0
  Tl  Tl2  4  0.0927  0.5000  0.3572  1.0
  Ge  Ge3  4  0.1645  0.0000  0.1446  1.0
  Te  Te4  8  0.1967  0.3398  0.7158  1.0
  Te  Te5  4  0.1250  0.0000  0.8132  1.0
]