data_[Sc6Tl3Pb3]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4717]
_cell_length_b [4.4717]
_cell_length_c [19.2048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc2TlPb]
_chemical_formula_sum '[Sc6 Tl3 Pb3]'
_cell_volume [332.5661]
_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
[
  Sc  Sc0  3  0.0000  0.0000  0.7411  1
  Sc  Sc1  3  0.0000  0.0000  0.9233  1
  Tl  Tl2  3  0.0000  0.0000  0.5027  1
  Pb  Pb3  3  0.0000  0.0000  0.3328  1
]