data_ScGa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.48
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Si
_chemical_formula_sum   'Sc1 Ga2 Si1'
_cell_volume   69.37
_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  Sc2  1  0.44  0.24  0.71  1.0
  Ga  Ga0  1  0.09  0.24  0.01  1.0
  Ga  Ga1  1  0.83  0.0  0.36  1.0
  Si  Si3  1  0.99  0.0  0.88  1.0

data_ScGa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.48
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Si
_chemical_formula_sum   'Sc1 Ga2 Si1'
_cell_volume   69.37
_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  0.44  0.24  0.71  1.0
  Ga  Ga1  1  0.09  0.24  0.01  1.0
  Ga  Ga2  1  0.83  0.0  0.36  1.0
  Si  Si3  1  0.99  0.0  0.88  1.0

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