data_Hg2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2AuBr
_chemical_formula_sum   'Hg2 Au1 Br1'
_cell_volume   98.86
_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  Hg2  1  0.76  0.76  0.04  1.0
  Hg  Hg3  1  0.0  0.0  0.31  1.0
  Au  Au0  1  0.76  0.76  0.88  1.0
  Br  Br1  1  0.0  0.0  0.74  1.0

data_Hg2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2AuBr
_chemical_formula_sum   'Hg4 Au2 Br2'
_cell_volume   197.72
_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
  Hg  Hg0  2  0.0  0.0  0.31  1.0
  Hg  Hg1  2  0.26  0.5  0.04  1.0
  Au  Au2  2  0.26  0.5  0.88  1.0
  Br  Br3  2  0.0  0.0  0.74  1.0

Hg Hg Au Br
Hg Hg Au Br 0 2 o o - 0 1 + + o 2 3 + + o 