data_Bi5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   8.49
_cell_angle_alpha   105.66
_cell_angle_beta   105.66
_cell_angle_gamma   29.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi5Pb
_chemical_formula_sum   'Bi5 Pb1'
_cell_volume   189.68
_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
  Bi  Bi0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.03  0.0  0.72  1.0
  Bi  Bi2  1  0.84  0.0  0.43  1.0
  Bi  Bi3  1  0.49  0.0  0.25  1.0
  Bi  Bi4  1  0.29  0.0  1.0  1.0
  Pb  Pb5  1  0.33  0.0  0.7  1.0

data_Bi5Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   6.85
_cell_length_c   8.49
_cell_angle_alpha   105.66
_cell_angle_beta   90.0
_cell_angle_gamma   104.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi5Pb
_chemical_formula_sum   'Bi5 Pb1'
_cell_volume   189.68
_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
  Bi  Bi0  1  0.0  0.16  0.57  1.0
  Bi  Bi1  1  0.0  0.51  0.75  1.0
  Bi  Bi2  1  0.0  0.71  0.0  1.0
  Bi  Bi3  1  0.0  0.97  0.28  1.0
  Bi  Bi4  1  0.0  1.0  1.0  1.0
  Pb  Pb5  1  0.0  0.67  0.3  1.0

Bi Bi Bi Bi Bi Pb
Bi Bi Bi Bi Bi Pb 0 4 o o - 0 1 o o - 1 2 - o o 1 5 o o o 1 4 o o o 2 3 o o o 3 4 o o - 