data_HfNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.45
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   93.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiBr2
_chemical_formula_sum   'Hf1 Ni1 Br2'
_cell_volume   84.3
_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  0.58  0.0  0.74  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.35  0.22  0.13  1.0
  Br  Br1  1  0.82  0.22  0.36  1.0

data_HfNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.45
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   93.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiBr2
_chemical_formula_sum   'Hf1 Ni1 Br2'
_cell_volume   84.3
_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  0.58  0.0  0.74  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.35  0.22  0.13  1.0
  Br  Br3  1  0.82  0.22  0.36  1.0

Hf Ni Br Br