data_PbAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.36
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAuBr2
_chemical_formula_sum   'Pb1 Au1 Br2'
_cell_volume   108.46
_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
  Pb  Pb3  1  0.0  0.18  0.9  1.0
  Au  Au0  1  0.15  0.18  0.0  1.0
  Br  Br1  1  0.15  0.0  0.9  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_PbAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.36
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAuBr2
_chemical_formula_sum   'Pb1 Au1 Br2'
_cell_volume   108.46
_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
  Pb  Pb0  1  0.0  0.18  0.9  1.0
  Au  Au1  1  0.15  0.18  -0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.15  0.0  0.9  1.0

Pb Au Br Br