data_BaHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   5.08
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   101.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Au
_chemical_formula_sum   'Ba1 Hg2 Au1'
_cell_volume   124.49
_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  0.0  1.0
  Hg  Hg2  1  0.64  0.54  0.58  1.0
  Hg  Hg3  1  0.7  0.54  0.89  1.0
  Au  Au0  1  0.67  0.0  0.74  1.0

data_BaHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   5.08
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   101.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Au
_chemical_formula_sum   'Ba1 Hg2 Au1'
_cell_volume   124.49
_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  0.0  1.0
  Hg  Hg1  1  0.64  0.54  0.58  1.0
  Hg  Hg2  1  0.7  0.54  0.89  1.0
  Au  Au3  1  0.67  0.0  0.74  1.0

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