data_[Sc2Ti4Tl6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1555]
_cell_length_b [12.4313]
_cell_length_c [8.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTi2(TlTe2)3]
_chemical_formula_sum '[Sc2 Ti4 Tl6 Te12]'
_cell_volume [728.1388]
_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
  Ti  Ti1  4  0.0000  0.3260  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1588  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  8  0.2393  0.1704  0.2023  1.0
  Te  Te5  4  0.2184  0.5000  0.1910  1.0
]