data_HfFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeBr2
_chemical_formula_sum   'Hf1 Fe1 Br2'
_cell_volume   87.17
_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  0.11  0.0  0.5  1.0
  Fe  Fe2  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0
  Br  Br1  1  0.11  0.0  0.4  1.0

data_HfFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeBr2
_chemical_formula_sum   'Hf1 Fe1 Br2'
_cell_volume   87.17
_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  0.11  0.0  0.5  1.0
  Fe  Fe1  1  0.0  0.0  0.96  1.0
  Br  Br2  1  0.0  0.0  0.5  1.0
  Br  Br3  1  0.11  0.0  0.4  1.0

Hf Fe Br Br
Hf Fe Br Br 0 2 o o o 0 1 o o o 0 3 o o o 1 1 o + o 1 1 + o o 1 2 o o o 1 3 o o + 2 3 o o o 