data_ScAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   135.2
_cell_angle_beta   134.91
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Ga
_chemical_formula_sum   'Sc1 Al2 Ga1'
_cell_volume   70.56
_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  0.57  1.0
  Al  Al0  1  0.0  0.01  0.4  1.0
  Al  Al1  1  0.0  0.0  0.26  1.0
  Ga  Ga2  1  1.0  0.0  0.38  1.0

data_ScAl2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   122.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAl2Ga
_chemical_formula_sum   'Sc2 Al4 Ga2'
_cell_volume   141.13
_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  0.57  1.0
  Al  Al1  2  0.0  0.0  0.26  1.0
  Al  Al2  2  0.5  0.5  0.39  1.0
  Ga  Ga3  2  0.0  0.0  0.39  1.0

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