data_[Pb2Se5]
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 [P1]
_cell_length_a [5.4352]
_cell_length_b [6.1806]
_cell_length_c [6.4417]
_cell_angle_alpha [94.4606]
_cell_angle_beta [96.3331]
_cell_angle_gamma [103.4981]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pb2Se5]
_chemical_formula_sum '[Pb2 Se5]'
_cell_volume [207.9315]
_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  1  0.4072  0.1645  0.7792  1.0
  Pb  Pb1  1  0.6436  0.6567  0.2259  1.0
  Se  Se2  1  0.0006  0.1417  0.2634  1.0
  Se  Se3  1  0.4567  0.1639  0.3298  1.0
  Se  Se4  1  0.5471  0.7276  0.7509  1.0
  Se  Se5  1  0.9622  0.7423  0.6487  1.0
  Se  Se6  1  0.9826  0.4033  0.0021  1.0
]