data_Hg2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   6.8
_cell_angle_alpha   116.69
_cell_angle_beta   116.69
_cell_angle_gamma   42.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2AuBr
_chemical_formula_sum   'Hg2 Au1 Br1'
_cell_volume   109.62
_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  0.97  0.0  0.58  1.0
  Hg  Hg3  1  0.91  0.0  0.26  1.0
  Au  Au0  1  0.81  0.0  0.45  1.0
  Br  Br1  1  0.64  0.0  0.6  1.0

data_Hg2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.2
_cell_length_c   6.44
_cell_angle_alpha   70.54
_cell_angle_beta   72.85
_cell_angle_gamma   68.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2AuBr
_chemical_formula_sum   'Hg2 Au1 Br1'
_cell_volume   109.62
_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  0.39  0.58  1.0
  Hg  Hg1  1  0.0  0.64  0.26  1.0
  Au  Au2  1  0.0  0.36  0.45  1.0
  Br  Br3  1  0.0  0.04  0.6  1.0

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