data_HgAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   7.24
_cell_angle_alpha   112.59
_cell_angle_beta   112.59
_cell_angle_gamma   43.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAuBr2
_chemical_formula_sum   'Hg1 Au1 Br2'
_cell_volume   118.05
_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
  Hg  Hg3  1  0.31  0.0  0.5  1.0
  Au  Au0  1  0.02  0.0  0.87  1.0
  Br  Br1  1  0.18  0.0  0.03  1.0
  Br  Br2  1  0.64  0.0  0.08  1.0

data_HgAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.09
_cell_length_c   7.07
_cell_angle_alpha   70.9
_cell_angle_beta   74.46
_cell_angle_gamma   68.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAuBr2
_chemical_formula_sum   'Hg1 Au1 Br2'
_cell_volume   118.05
_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
  Hg  Hg0  1  0.0  0.82  0.5  1.0
  Au  Au1  1  0.0  0.15  0.87  1.0
  Br  Br2  1  0.0  0.15  0.03  1.0
  Br  Br3  1  0.0  0.56  0.08  1.0

Hg Au Br Br