data_[Te8Pb12Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/c]
_cell_length_a [7.9097]
_cell_length_b [13.7245]
_cell_length_c [7.9125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te2Pb3Se]
_chemical_formula_sum '[Te8 Pb12 Se4]'
_cell_volume [809.9738]
_cell_formula_units_Z [4]
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
[
  Te  Te0  4  0.0000  0.0822  0.7500  1.0
  Te  Te1  4  0.0000  0.2439  0.2500  1.0
  Pb  Pb2  8  0.2336  0.4214  0.4987  1.0
  Pb  Pb3  4  0.2500  0.2500  0.0000  1.0
  Se  Se4  4  0.0000  0.4125  0.7500  1.0
]