data_[Sc4Tl4Bi2Te12]
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
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4418]
_cell_length_b [13.2154]
_cell_length_c [8.2281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Tl2BiTe6]
_chemical_formula_sum '[Sc4 Tl4 Bi2 Te12]'
_cell_volume [766.2179]
_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  0.0000  0.3227  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1521  0.0000  1.0
  Bi  Bi2  2  0.0000  0.0000  0.5000  1.0
  Te  Te3  8  0.2490  0.3252  0.2804  1.0
  Te  Te4  4  0.2053  0.5000  0.7005  1.0
]