data_Fe7Pb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   31.53
_cell_angle_beta   31.53
_cell_angle_gamma   31.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Pb6
_chemical_formula_sum   'Fe7 Pb6'
_cell_volume   216.78
_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
  Fe  Fe0  1  0.69  0.76  0.06  1.0
  Fe  Fe1  1  0.0  0.49  0.06  1.0
  Fe  Fe2  1  0.31  0.76  0.06  1.0
  Fe  Fe3  1  0.31  0.24  0.37  1.0
  Fe  Fe4  1  0.69  0.24  0.37  1.0
  Fe  Fe5  1  0.0  0.51  0.37  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Pb  Pb7  1  0.0  0.0  0.17  1.0
  Pb  Pb8  1  0.0  0.0  0.25  1.0
  Pb  Pb9  1  0.0  0.0  0.02  1.0
  Pb  Pb10  1  0.0  0.0  0.4  1.0
  Pb  Pb11  1  0.0  0.0  0.86  1.0
  Pb  Pb12  1  0.0  0.0  0.57  1.0

data_Fe7Pb6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   9.63
_cell_angle_alpha   74.23
_cell_angle_beta   74.23
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Pb6
_chemical_formula_sum   'Fe7 Pb6'
_cell_volume   216.78
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.24  0.94  0.51  1.0
  Fe  Fe2  1  0.24  0.94  0.13  1.0
  Fe  Fe3  1  0.49  0.63  0.88  1.0
  Fe  Fe4  1  0.51  0.94  0.55  1.0
  Fe  Fe5  1  0.76  0.63  0.3  1.0
  Fe  Fe6  1  0.76  0.63  0.92  1.0
  Pb  Pb7  1  0.0  0.14  0.86  1.0
  Pb  Pb8  1  0.0  0.43  0.57  1.0
  Pb  Pb9  1  0.0  0.6  0.4  1.0
  Pb  Pb10  1  0.0  0.75  0.25  1.0
  Pb  Pb11  1  0.0  0.83  0.17  1.0
  Pb  Pb12  1  0.0  0.98  0.02  1.0

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