data_HfCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.42
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuBr2
_chemical_formula_sum   'Hf1 Cu1 Br2'
_cell_volume   82.97
_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  0.65  0.0  0.85  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.65  0.21  0.0  1.0
  Br  Br1  1  0.0  0.21  0.85  1.0

data_HfCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.42
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuBr2
_chemical_formula_sum   'Hf1 Cu1 Br2'
_cell_volume   82.97
_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  0.65  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.21  0.85  1.0
  Br  Br3  1  0.65  0.21  0.0  1.0

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