data_[Pb5Se6]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.0679]
_cell_length_b [8.0679]
_cell_length_c [19.0004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Pb5Se6]
_chemical_formula_sum '[Pb5 Se6]'
_cell_volume [1071.0627]
_cell_formula_units_Z [1]
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  3  0.0000  0.2772  0.5375  1
  Pb  Pb1  2  0.3333  0.6667  0.4206  1
  Se  Se2  3  0.0000  0.7160  0.4238  1
  Se  Se3  2  0.3333  0.6667  0.5718  1
  Se  Se4  1  0.0000  0.0000  0.6311  1
]