data_PbWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.73
_cell_angle_alpha   107.87
_cell_angle_beta   107.87
_cell_angle_gamma   39.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbWSe2
_chemical_formula_sum   'Pb1 W1 Se2'
_cell_volume   95.36
_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  0.94  0.0  0.63  1.0
  W  W3  1  0.02  0.0  0.24  1.0
  Se  Se1  1  0.95  0.0  0.11  1.0
  Se  Se2  1  0.32  0.0  0.91  1.0

data_PbWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.86
_cell_length_c   6.73
_cell_angle_alpha   107.87
_cell_angle_beta   90.0
_cell_angle_gamma   109.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbWSe2
_chemical_formula_sum   'Pb1 W1 Se2'
_cell_volume   95.36
_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  0.06  0.37  1.0
  W  W1  1  0.0  0.98  0.76  1.0
  Se  Se2  1  0.0  0.05  0.89  1.0
  Se  Se3  1  0.0  0.68  0.09  1.0

Pb W Se Se