data_Hf2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   29.61
_cell_angle_beta   29.61
_cell_angle_gamma   29.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiBr
_chemical_formula_sum   'Hf2 Ni1 Br1'
_cell_volume   81.83
_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  Hf1  1  0.0  0.0  0.09  1.0
  Hf  Hf2  1  0.0  0.0  0.65  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.37  1.0

data_Hf2NiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   3.7
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2NiBr
_chemical_formula_sum   'Hf4 Ni2 Br2'
_cell_volume   163.66
_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  0.35  1.0
  Hf  Hf1  2  0.0  0.0  0.91  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.63  1.0

Hf Hf Ni Br
Hf Hf Ni Br 0 2 o o o 0 3 o o o 1 3 o o o 