data_W3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   116.62
_cell_angle_beta   116.62
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W3Se
_chemical_formula_sum   'W3 Se1'
_cell_volume   65.68
_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
  W  W1  1  0.79  0.72  0.97  1.0
  W  W2  1  0.21  0.72  0.97  1.0
  W  W3  1  0.0  0.56  0.97  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_W3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   116.62
_cell_angle_beta   100.72
_cell_angle_gamma   100.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W3Se
_chemical_formula_sum   'W3 Se1'
_cell_volume   65.68
_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
  W  W0  1  0.97  0.18  0.25  1.0
  W  W1  1  0.97  0.75  0.25  1.0
  W  W2  1  0.97  0.97  0.41  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

W W W Se
W W W Se 0 3 + + + 1 2 o o o 