data_[Te2Pb8Se6]
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 [Imm2]
_cell_length_a [6.3286]
_cell_length_b [12.5831]
_cell_length_c [6.3491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TePb4Se3]
_chemical_formula_sum '[Te2 Pb8 Se6]'
_cell_volume [505.6080]
_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
[
  Te  Te0  2  0.0000  0.5000  0.1925  1.0
  Pb  Pb1  4  0.0000  0.2418  0.1738  1.0
  Pb  Pb2  2  0.0000  0.0000  0.6772  1.0
  Pb  Pb3  2  0.0000  0.5000  0.6882  1.0
  Se  Se4  4  0.0000  0.2502  0.6934  1.0
  Se  Se5  2  0.0000  0.0000  0.1924  1.0
]