data_ScSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.9
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   96.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Se
_chemical_formula_sum   'Sc1 Si2 Se1'
_cell_volume   75.92
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.41  0.95  0.82  1.0
  Si  Si3  1  0.93  0.95  0.21  1.0
  Se  Se1  1  0.73  0.0  0.51  1.0

data_ScSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.9
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   96.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Se
_chemical_formula_sum   'Sc1 Si2 Se1'
_cell_volume   75.92
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.41  0.95  0.82  1.0
  Si  Si2  1  0.93  0.95  0.21  1.0
  Se  Se3  1  0.73  0.0  0.51  1.0

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