data_HfHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   5.37
_cell_angle_alpha   110.36
_cell_angle_beta   110.36
_cell_angle_gamma   26.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgBr2
_chemical_formula_sum   'Hf1 Hg1 Br2'
_cell_volume   115.75
_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  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.05  0.0  0.51  1.0
  Br  Br0  1  0.0  0.0  0.82  1.0
  Br  Br1  1  0.09  0.0  0.2  1.0

data_HfHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.37
_cell_length_c   7.2
_cell_angle_alpha   110.36
_cell_angle_beta   103.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgBr2
_chemical_formula_sum   'Hf1 Hg1 Br2'
_cell_volume   115.75
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.51  0.05  1.0
  Br  Br2  1  0.0  0.2  0.09  1.0
  Br  Br3  1  0.0  0.82  0.0  1.0

Hf Hg Br Br
Hf Hg Br Br 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o o 