data_[Pb10Se8O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.4996]
_cell_length_b [9.4996]
_cell_length_c [6.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Pb5Se4O]
_chemical_formula_sum '[Pb10 Se8 O2]'
_cell_volume [561.6828]
_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
[
  Pb  Pb0  8  0.0888  0.7251  0.9942  1
  Pb  Pb1  2  0.0000  0.0000  0.4277  1
  Se  Se2  8  0.0859  0.6941  0.5110  1
  O  O3  2  0.0000  0.0000  0.0618  1
]