data_[Tl36Ge3Te21]
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 [R-3]
_cell_length_a [15.0882]
_cell_length_b [15.0882]
_cell_length_c [12.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12GeTe7]
_chemical_formula_sum '[Tl36 Ge3 Te21]'
_cell_volume [2401.7278]
_cell_formula_units_Z [3]
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  18  0.0047  0.2564  0.0845  1
  Tl  Tl1  18  0.0254  0.1745  0.3328  1
  Ge  Ge2  3  0.0000  0.0000  0.0000  1
  Te  Te3  18  0.0175  0.1743  0.8445  1
  Te  Te4  3  0.0000  0.0000  0.5000  1
]