data_SiP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2Se
_chemical_formula_sum   'Si1 P2 Se1'
_cell_volume   70.69
_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  0.62  0.0  0.89  1.0
  P  P1  1  0.62  0.0  0.35  1.0
  Se  Se2  1  0.0  0.0  0.12  1.0

data_SiP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP2Se
_chemical_formula_sum   'Si1 P2 Se1'
_cell_volume   70.69
_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  0.0  0.0  1.0
  P  P1  1  0.62  0.0  0.35  1.0
  P  P2  1  0.62  0.0  0.89  1.0
  Se  Se3  1  0.0  0.0  0.12  1.0

Si P P Se
Si P P Se 0 1 - o - 0 3 o o o 2 3 o o o 2 3 + o o 2 2 o + o 2 2 + o o 