data_[Sb2Te4Pb12Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8205]
_cell_length_b [13.5371]
_cell_length_c [7.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbTe2(Pb2Se)3]
_chemical_formula_sum '[Sb2 Te4 Pb12 Se6]'
_cell_volume [774.8240]
_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
[
  Sb  Sb0  2  0.0000  0.0000  0.0000  1.0
  Te  Te1  4  0.0000  0.3331  0.0000  1.0
  Pb  Pb2  8  0.2498  0.3369  0.7381  1.0
  Pb  Pb3  4  0.2385  0.0000  0.7357  1.0
  Se  Se4  4  0.0000  0.1665  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
]