data_ScGa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   135.94
_cell_angle_beta   135.94
_cell_angle_gamma   64.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Si
_chemical_formula_sum   'Sc1 Ga2 Si1'
_cell_volume   67.25
_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  0.0  0.95  0.21  1.0
  Ga  Ga0  1  0.95  0.0  0.21  1.0
  Ga  Ga1  1  0.0  0.0  0.41  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_ScGa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.2
_cell_angle_alpha   112.03
_cell_angle_beta   112.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Si
_chemical_formula_sum   'Sc1 Ga2 Si1'
_cell_volume   67.25
_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  0.75  0.95  0.75  1.0
  Ga  Ga1  1  0.59  0.0  0.59  1.0
  Ga  Ga2  1  0.79  0.0  0.75  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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