data_SiP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2Se
_chemical_formula_sum   'Si1 P2 Se1'
_cell_volume   61.11
_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  Si3  1  0.0  0.0  0.0  1.0
  P  P0  1  0.37  0.85  0.51  1.0
  P  P1  1  0.37  0.15  0.51  1.0
  Se  Se2  1  0.73  0.0  0.0  1.0

data_SiP2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.59
_cell_length_b   3.03
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiP2Se
_chemical_formula_sum   'Si1 P2 Se1'
_cell_volume   61.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  P  P1  1  0.37  0.5  0.15  1.0
  P  P2  1  0.37  0.5  0.85  1.0
  Se  Se3  1  0.73  0.0  0.0  1.0

Si P P Se