data_[As2Pb2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2538]
_cell_length_b [4.0951]
_cell_length_c [11.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsPbI]
_chemical_formula_sum '[As2 Pb2 I2]'
_cell_volume [206.0214]
_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
[
  As  As0  2  0.1886  0.2500  0.0039  1.0
  Pb  Pb1  2  0.3337  0.7500  0.7945  1.0
  I  I2  2  0.2178  0.7500  0.3446  1.0
]