data_Hf2AlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   137.32
_cell_angle_beta   137.32
_cell_angle_gamma   61.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlGa
_chemical_formula_sum   'Hf2 Al1 Ga1'
_cell_volume   75.92
_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
  Hf  Hf2  1  0.0  0.0  0.72  1.0
  Hf  Hf3  1  0.0  0.0  0.36  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.36  1.0

data_Hf2AlGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   120.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2AlGa
_chemical_formula_sum   'Hf4 Al2 Ga2'
_cell_volume   151.84
_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
  Hf  Hf0  2  0.0  0.0  0.72  1.0
  Hf  Hf1  2  0.5  0.5  0.36  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Ga  Ga3  2  0.5  0.5  0.36  1.0

Hf Hf Al Ga 0 2 o o + 1 3 o o o 