data_FeHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.62
_cell_angle_alpha   98.89
_cell_angle_beta   98.89
_cell_angle_gamma   36.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Au
_chemical_formula_sum   'Fe1 Hg2 Au1'
_cell_volume   77.81
_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
  Fe  Fe1  1  0.69  0.0  0.48  1.0
  Hg  Hg2  1  0.08  0.0  0.14  1.0
  Hg  Hg3  1  0.6  0.0  0.08  1.0
  Au  Au0  1  0.06  0.0  0.61  1.0

data_FeHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.85
_cell_length_c   5.62
_cell_angle_alpha   98.89
_cell_angle_beta   90.0
_cell_angle_gamma   108.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Au
_chemical_formula_sum   'Fe1 Hg2 Au1'
_cell_volume   77.81
_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
  Fe  Fe0  1  0.0  0.31  0.52  1.0
  Hg  Hg1  1  0.0  0.4  0.92  1.0
  Hg  Hg2  1  0.0  0.92  0.86  1.0
  Au  Au3  1  0.0  0.94  0.39  1.0

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