data_Pb5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb5Se
_chemical_formula_sum   'Pb5 Se1'
_cell_volume   178.08
_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  0.04  0.0  0.86  1.0
  Pb  Pb1  1  0.98  0.7  0.86  1.0
  Pb  Pb2  1  0.98  0.5  0.86  1.0
  Pb  Pb3  1  0.0  0.73  0.0  1.0
  Pb  Pb4  1  0.0  0.46  0.0  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Pb5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb5Se
_chemical_formula_sum   'Pb5 Se1'
_cell_volume   178.08
_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  0.73  1.0
  Pb  Pb1  1  0.0  0.0  0.46  1.0
  Pb  Pb2  1  0.86  0.04  0.0  1.0
  Pb  Pb3  1  0.86  0.98  0.5  1.0
  Pb  Pb4  1  0.86  0.98  0.7  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

Pb Pb Pb Pb Pb Se
Pb Pb Pb Pb Pb Se 0 5 o o + 1 3 + o + 2 4 + o + 