data_AlCrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   19.3
_cell_angle_beta   19.3
_cell_angle_gamma   19.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrGa2
_chemical_formula_sum   'Al1 Cr1 Ga2'
_cell_volume   61.68
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.72  1.0
  Ga  Ga2  1  0.0  0.0  0.23  1.0
  Ga  Ga3  1  0.0  0.0  0.21  1.0

data_AlCrGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   2.9
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCrGa2
_chemical_formula_sum   'Al2 Cr2 Ga4'
_cell_volume   123.35
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  -0.0  0.0  0.28  1.0
  Ga  Ga2  2  0.0  0.0  0.79  1.0
  Ga  Ga3  2  0.0  0.0  0.77  1.0

Al Cr Ga Ga
Al Cr Ga Ga 0 3 o o o 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 