data_As2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.32
_cell_angle_alpha   98.46
_cell_angle_beta   98.46
_cell_angle_gamma   33.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbBr
_chemical_formula_sum   'As2 Pb1 Br1'
_cell_volume   116.0
_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  0.32  0.0  0.39  1.0
  As  As1  1  0.03  0.0  0.86  1.0
  Pb  Pb3  1  0.67  0.0  0.63  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_As2PbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.32
_cell_length_c   6.35
_cell_angle_alpha   98.46
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbBr
_chemical_formula_sum   'As2 Pb1 Br1'
_cell_volume   116.0
_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  0.0  0.39  0.32  1.0
  As  As1  1  0.0  0.86  0.03  1.0
  Pb  Pb2  1  0.0  0.63  0.67  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

As As Pb Br
As As Pb Br 0 3 o o o 0 2 o o o 1 3 o o + 1 2 - o o 2 3 + o + 