data_HfGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.82
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Se
_chemical_formula_sum   'Hf1 Ga2 Se1'
_cell_volume   77.98
_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  0.94  0.91  0.05  1.0
  Ga  Ga0  1  0.07  0.91  0.25  1.0
  Ga  Ga1  1  0.55  0.0  0.35  1.0
  Se  Se3  1  0.18  0.0  0.07  1.0

data_HfGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.82
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Se
_chemical_formula_sum   'Hf1 Ga2 Se1'
_cell_volume   77.98
_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  0.94  0.91  0.05  1.0
  Ga  Ga1  1  0.07  0.91  0.25  1.0
  Ga  Ga2  1  0.55  0.0  0.35  1.0
  Se  Se3  1  0.18  0.0  0.07  1.0

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