data_Pb2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   125.7
_cell_angle_beta   125.7
_cell_angle_gamma   80.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2AuBr
_chemical_formula_sum   'Pb2 Au1 Br1'
_cell_volume   107.83
_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  Pb2  1  0.53  0.0  0.11  1.0
  Pb  Pb3  1  0.0  0.53  0.11  1.0
  Au  Au0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Pb2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   130.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pb2AuBr
_chemical_formula_sum   'Pb4 Au2 Br2'
_cell_volume   215.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.15  0.26  0.41  1.0
  Au  Au1  2  0.27  0.5  0.77  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Pb Pb Au Br
Pb Pb Au Br 0 3 o o o 0 2 + o o 1 2 o + o 1 3 o o o 2 3 o o o 