data_InHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHg2Au
_chemical_formula_sum   'In1 Hg2 Au1'
_cell_volume   97.47
_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
  In  In3  1  0.0  0.0  0.79  1.0
  Hg  Hg1  1  0.0  0.0  0.19  1.0
  Hg  Hg2  1  0.34  0.0  0.13  1.0
  Au  Au0  1  0.34  0.0  0.1  1.0

data_InHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHg2Au
_chemical_formula_sum   'In1 Hg2 Au1'
_cell_volume   97.47
_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
  In  In0  1  0.0  0.0  0.79  1.0
  Hg  Hg1  1  0.0  0.0  0.19  1.0
  Hg  Hg2  1  0.34  0.0  0.13  1.0
  Au  Au3  1  0.34  0.0  0.1  1.0

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