data_[Sc12Tl2Ge4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [17.8815]
_cell_length_b [4.0372]
_cell_length_c [8.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6TlGe2Te3]
_chemical_formula_sum '[Sc12 Tl2 Ge4 Te6]'
_cell_volume [583.3831]
_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
[
  Sc  Sc0  4  0.0114  0.0000  0.2596  1.0
  Sc  Sc1  4  0.1704  0.5000  0.1121  1.0
  Sc  Sc2  4  0.1750  0.5000  0.5660  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1681  0.0000  0.3359  1.0
  Te  Te5  4  0.1626  0.0000  0.8338  1.0
  Te  Te6  2  0.0000  0.5000  0.5000  1.0
]