data_FeCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   133.47
_cell_angle_beta   133.47
_cell_angle_gamma   67.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuHg2
_chemical_formula_sum   'Fe1 Cu1 Hg2'
_cell_volume   69.06
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.02  0.12  1.0
  Hg  Hg2  1  0.02  0.0  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.24  1.0

data_FeCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   5.11
_cell_angle_alpha   113.26
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuHg2
_chemical_formula_sum   'Fe1 Cu1 Hg2'
_cell_volume   69.06
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.9  0.02  0.9  1.0
  Hg  Hg2  1  0.76  0.0  0.76  1.0
  Hg  Hg3  1  0.88  0.0  0.9  1.0

Fe Cu Hg Hg