data_Pb7Br6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87
_cell_length_b   11.87
_cell_length_c   11.87
_cell_angle_alpha   33.81
_cell_angle_beta   33.81
_cell_angle_gamma   33.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb7Br6
_chemical_formula_sum   'Pb7 Br6'
_cell_volume   461.42
_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  Pb6  1  0.0  0.03  0.47  1.0
  Pb  Pb7  1  0.7  0.98  0.47  1.0
  Pb  Pb8  1  0.3  0.98  0.47  1.0
  Pb  Pb9  1  0.0  0.97  0.08  1.0
  Pb  Pb10  1  0.7  0.02  0.08  1.0
  Pb  Pb11  1  0.3  0.02  0.08  1.0
  Pb  Pb12  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0
  Br  Br1  1  0.0  0.0  0.4  1.0
  Br  Br2  1  0.0  0.0  0.74  1.0
  Br  Br3  1  0.0  0.0  0.8  1.0
  Br  Br4  1  0.0  0.0  0.5  1.0
  Br  Br5  1  0.0  0.0  0.04  1.0

data_Pb7Br6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   11.87
_cell_angle_alpha   73.1
_cell_angle_beta   73.1
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb7Br6
_chemical_formula_sum   'Pb7 Br6'
_cell_volume   461.42
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.02  0.53  0.15  1.0
  Pb  Pb2  1  0.02  0.53  0.75  1.0
  Pb  Pb3  1  0.03  0.92  0.04  1.0
  Pb  Pb4  1  0.97  0.53  0.5  1.0
  Pb  Pb5  1  0.98  0.92  0.39  1.0
  Pb  Pb6  1  0.98  0.92  0.8  1.0
  Br  Br7  1  0.0  0.2  0.8  1.0
  Br  Br8  1  0.0  0.26  0.74  1.0
  Br  Br9  1  0.0  0.5  0.5  1.0
  Br  Br10  1  0.0  0.6  0.4  1.0
  Br  Br11  1  0.0  0.86  0.14  1.0
  Br  Br12  1  0.0  0.96  0.04  1.0

Pb Pb Pb Pb Pb Pb Pb Br Br Br Br Br Br
Pb Pb Pb Pb Pb Pb Pb Br Br Br Br Br Br 0 11 o o o 0 8 o o o 1 7 + + o 2 10 o + o 2 9 o + o 3 12 o + o 3 7 o + o 4 10 + o - 4 9 + o - 5 8 o o o 6 12 o o o 7 12 o o o 8 11 o o o 9 10 o o o 