data_[Al2Pb4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.7376]
_cell_length_b [6.1867]
_cell_length_c [9.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [AlPb2Se]
_chemical_formula_sum '[Al2 Pb4 Se2]'
_cell_volume [218.9803]
_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
[
  Al  Al0  2  0.0000  0.5000  0.2867  1
  Pb  Pb1  2  0.0000  0.0000  0.0326  1
  Pb  Pb2  2  0.0000  0.5000  0.7324  1
  Se  Se3  2  0.0000  0.0000  0.4484  1
]