data_[As1Pb2Br1]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9553]
_cell_length_b [4.2927]
_cell_length_c [17.2222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AsPb2Br]
_chemical_formula_sum '[As1 Pb2 Br1]'
_cell_volume [514.1982]
_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
[
  As  As0  1  0.2013  0.0000  0.4825  1
  Pb  Pb1  1  0.0227  0.5000  0.5568  1
  Pb  Pb2  1  0.5686  0.0000  0.5330  1
  Br  Br3  1  0.6987  0.5000  0.4277  1
]