data_HfGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   5.12
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   95.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2As
_chemical_formula_sum   'Hf1 Ga2 As1'
_cell_volume   74.38
_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  Hf3  1  0.26  0.0  0.45  1.0
  Ga  Ga1  1  0.13  0.56  0.68  1.0
  Ga  Ga2  1  0.38  0.56  0.22  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_HfGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.93
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2As
_chemical_formula_sum   'Hf1 Ga2 As1'
_cell_volume   74.38
_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  Hf0  1  0.74  0.55  0.0  1.0
  Ga  Ga1  1  0.62  0.78  0.44  1.0
  Ga  Ga2  1  0.87  0.32  0.44  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Hf Ga Ga As
Hf Ga Ga As 0 1 o - o 0 1 o o o 0 3 o o o 0 3 o o + 0 0 + o o 0 2 o - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o o + 1 3 o + + 1 1 + o o 2 3 o + o 2 3 + + o 2 2 + o o 3 3 + o o 