data_[As4Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3045]
_cell_length_b [7.9578]
_cell_length_c [11.9367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsPbSe3]
_chemical_formula_sum '[As4 Pb4 Se12]'
_cell_volume [571.4243]
_cell_formula_units_Z [4]
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
[
  As  As0  4  0.3593  0.1127  0.4297  1.0
  Pb  Pb1  4  0.2939  0.6125  0.2673  1.0
  Se  Se2  4  0.0991  0.5137  0.7180  1.0
  Se  Se3  4  0.2218  0.2185  0.5518  1.0
  Se  Se4  4  0.3961  0.6849  0.5601  1.0
]