data_[Sc2Tl6Sn4Te12]
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
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6820]
_cell_length_b [13.2507]
_cell_length_c [8.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl3(SnTe3)2]
_chemical_formula_sum '[Sc2 Tl6 Sn4 Te12]'
_cell_volume [807.9002]
_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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1739  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn3  4  0.0000  0.3351  0.0000  1.0
  Te  Te4  8  0.2277  0.1589  0.2078  1.0
  Te  Te5  4  0.2467  0.0000  0.7874  1.0
]