data_Pb5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   14.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb5Br
_chemical_formula_sum   'Pb5 Br1'
_cell_volume   218.84
_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  Pb1  1  0.96  0.96  0.01  1.0
  Pb  Pb2  1  0.96  0.96  0.22  1.0
  Pb  Pb3  1  0.0  0.0  0.41  1.0
  Pb  Pb4  1  0.0  0.0  0.82  1.0
  Pb  Pb5  1  0.96  0.96  0.11  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pb5Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   14.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pb5Br
_chemical_formula_sum   'Pb10 Br2'
_cell_volume   437.67
_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  2  0.0  0.0  0.41  1.0
  Pb  Pb1  2  0.0  0.0  0.82  1.0
  Pb  Pb2  2  0.46  0.5  0.01  1.0
  Pb  Pb3  2  0.46  0.5  0.11  1.0
  Pb  Pb4  2  0.46  0.5  0.22  1.0
  Br  Br5  2  0.0  0.0  0.0  1.0

Pb Pb Pb Pb Pb Br