data_HfPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.54
_cell_angle_alpha   119.24
_cell_angle_beta   119.24
_cell_angle_gamma   29.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPbBr2
_chemical_formula_sum   'Hf1 Pb1 Br2'
_cell_volume   120.76
_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  0.02  0.0  0.85  1.0
  Pb  Pb3  1  0.88  0.0  0.22  1.0
  Br  Br0  1  0.97  0.0  0.28  1.0
  Br  Br1  1  0.33  0.0  0.12  1.0

data_HfPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.54
_cell_length_c   6.6
_cell_angle_alpha   119.24
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPbBr2
_chemical_formula_sum   'Hf1 Pb1 Br2'
_cell_volume   120.76
_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  0.0  0.85  0.02  1.0
  Pb  Pb1  1  0.0  0.22  0.88  1.0
  Br  Br2  1  0.0  0.12  0.33  1.0
  Br  Br3  1  0.0  0.28  0.97  1.0

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