data_Hf2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   147.15
_cell_angle_beta   120.34
_cell_angle_gamma   69.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaBr
_chemical_formula_sum   'Hf2 Ga1 Br1'
_cell_volume   84.06
_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  0.82  0.31  1.0
  Hf  Hf3  1  0.6  0.0  0.34  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.65  1.0

data_Hf2GaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.64
_cell_length_c   5.67
_cell_angle_alpha   119.83
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaBr
_chemical_formula_sum   'Hf2 Ga1 Br1'
_cell_volume   84.06
_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  0.0  0.34  0.74  1.0
  Hf  Hf1  1  0.18  0.49  0.49  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.65  0.65  1.0

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