data_PW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.04
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PW2Se
_chemical_formula_sum   'P1 W2 Se1'
_cell_volume   64.18
_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  W2  1  0.54  0.02  0.0  1.0
  W  W3  1  0.0  0.02  0.58  1.0
  Se  Se1  1  0.54  0.0  0.58  1.0

data_PW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.04
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PW2Se
_chemical_formula_sum   'P1 W2 Se1'
_cell_volume   64.18
_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  -0.0  0.02  0.58  1.0
  W  W2  1  0.54  0.02  -0.0  1.0
  Se  Se3  1  0.54  0.0  0.58  1.0

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