data_SiW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   147.9
_cell_angle_beta   134.05
_cell_angle_gamma   57.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW2Se
_chemical_formula_sum   'Si1 W2 Se1'
_cell_volume   63.44
_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
  Si  Si1  1  0.0  0.0  0.44  1.0
  W  W2  1  0.0  0.15  0.73  1.0
  W  W3  1  0.0  0.0  0.52  1.0
  Se  Se0  1  0.52  0.0  0.66  1.0

data_SiW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.3
_cell_length_c   5.51
_cell_angle_alpha   112.98
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW2Se
_chemical_formula_sum   'Si1 W2 Se1'
_cell_volume   63.44
_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
  Si  Si0  1  0.0  0.44  0.44  1.0
  W  W1  1  0.0  0.52  0.52  1.0
  W  W2  1  0.85  0.58  0.58  1.0
  Se  Se3  1  0.0  0.66  0.14  1.0

Si W W Se
Si W W Se 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 