data_Pb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   4.43
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   96.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb3Se
_chemical_formula_sum   'Pb3 Se1'
_cell_volume   119.48
_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  0.68  0.22  0.21  1.0
  Pb  Pb1  1  0.63  0.0  0.38  1.0
  Pb  Pb2  1  0.57  0.22  0.54  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Pb3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.43
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   96.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb3Se
_chemical_formula_sum   'Pb3 Se1'
_cell_volume   119.48
_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  0.57  0.22  0.54  1.0
  Pb  Pb1  1  0.63  0.0  0.38  1.0
  Pb  Pb2  1  0.68  0.22  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Pb Pb Pb Se