data_BaHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Au
_chemical_formula_sum   'Ba1 Hg2 Au1'
_cell_volume   115.56
_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
  Ba  Ba1  1  0.0  0.0  1.0  1.0
  Hg  Hg2  1  0.69  0.0  0.08  1.0
  Hg  Hg3  1  0.0  0.0  0.47  1.0
  Au  Au0  1  0.69  0.0  0.93  1.0

data_BaHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Au
_chemical_formula_sum   'Ba1 Hg2 Au1'
_cell_volume   115.56
_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
  Ba  Ba0  1  0.0  0.0  1.0  1.0
  Hg  Hg1  1  0.0  0.0  0.47  1.0
  Hg  Hg2  1  0.69  0.0  0.08  1.0
  Au  Au3  1  0.69  0.0  0.93  1.0

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