data_ScGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   20.09
_cell_angle_beta   20.09
_cell_angle_gamma   20.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa3
_chemical_formula_sum   'Sc1 Ga3'
_cell_volume   77.4
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.08  1.0
  Ga  Ga1  1  0.0  0.0  0.35  1.0
  Ga  Ga2  1  0.0  0.0  0.62  1.0

data_ScGa3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGa3
_chemical_formula_sum   'Sc2 Ga6'
_cell_volume   154.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.38  1.0
  Ga  Ga2  2  0.0  0.0  0.65  1.0
  Ga  Ga3  2  0.0  0.0  0.92  1.0

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