data_Hf2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   28.23
_cell_angle_beta   28.23
_cell_angle_gamma   28.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeBr
_chemical_formula_sum   'Hf2 Fe1 Br1'
_cell_volume   84.19
_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  0.96  1.0
  Hf  Hf3  1  0.0  0.0  0.69  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.83  1.0

data_Hf2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   3.67
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2FeBr
_chemical_formula_sum   'Hf4 Fe2 Br2'
_cell_volume   168.38
_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  0.04  1.0
  Hf  Hf1  2  0.0  0.0  0.31  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.17  1.0

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