[CIF]
data_PbSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93981684
_cell_length_b   3.93981684
_cell_length_c   7.97717417
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2Br
_chemical_formula_sum   'Pb1 Se2 Br1'
_cell_volume   123.82294775
_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
  Br  Br0  1  0.00000000  0.00000000  4.51962127  1
  Pb  Pb1  1  1.96990842  1.96990842  6.02139762  1
  Se  Se2  1  0.00000000  0.00000000  0.53690195  1
  Se  Se3  1  1.96990842  1.96990842  0.88784042  1
[/CIF]
