data_Fe2CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.67
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuHg
_chemical_formula_sum   'Fe2 Cu1 Hg1'
_cell_volume   57.6
_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  0.39  0.83  0.2  1.0
  Fe  Fe2  1  0.39  0.83  0.46  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.83  1.0

data_Fe2CuHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.67
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuHg
_chemical_formula_sum   'Fe2 Cu1 Hg1'
_cell_volume   57.6
_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  0.39  0.83  0.2  1.0
  Fe  Fe1  1  0.39  0.83  0.46  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.83  1.0

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