data_Hf2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PbBr
_chemical_formula_sum   'Hf2 Pb1 Br1'
_cell_volume   88.05
_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  0.57  0.67  1.0
  Hf  Hf2  1  0.57  0.0  0.67  1.0
  Pb  Pb3  1  0.57  0.57  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2PbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2PbBr
_chemical_formula_sum   'Hf4 Pb2 Br2'
_cell_volume   176.11
_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  4  0.28  0.28  0.67  1.0
  Pb  Pb1  2  0.07  0.5  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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