data_PWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   4.6
_cell_length_c   4.47
_cell_angle_alpha   70.71
_cell_angle_beta   55.77
_cell_angle_gamma   53.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWSe2
_chemical_formula_sum   'P1 W1 Se2'
_cell_volume   71.75
_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
  P  P0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.61  0.63  0.79  1.0
  Se  Se1  1  0.0  0.82  0.89  1.0
  Se  Se2  1  0.61  0.82  0.89  1.0

data_PWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.6
_cell_angle_alpha   109.29
_cell_angle_beta   109.29
_cell_angle_gamma   108.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWSe2
_chemical_formula_sum   'P1 W1 Se2'
_cell_volume   71.75
_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
  P  P0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.63  0.03  0.24  1.0
  Se  Se2  1  0.82  0.32  0.42  1.0
  Se  Se3  1  0.82  0.71  0.82  1.0

P W Se Se
P W Se Se 0 2 o - - 1 3 o o o 