data_Fe2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.7
_cell_angle_alpha   104.12
_cell_angle_beta   104.12
_cell_angle_gamma   34.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2HgIr
_chemical_formula_sum   'Fe2 Hg1 Ir1'
_cell_volume   59.62
_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  0.86  0.0  0.52  1.0
  Fe  Fe1  1  0.44  0.0  0.07  1.0
  Hg  Hg2  1  0.95  0.0  0.21  1.0
  Ir  Ir3  1  0.46  0.0  0.57  1.0

data_Fe2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.7
_cell_length_c   4.79
_cell_angle_alpha   104.12
_cell_angle_beta   107.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2HgIr
_chemical_formula_sum   'Fe2 Hg1 Ir1'
_cell_volume   59.62
_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  0.07  0.44  1.0
  Fe  Fe1  1  0.0  0.52  0.86  1.0
  Hg  Hg2  1  0.0  0.21  0.95  1.0
  Ir  Ir3  1  0.0  0.57  0.46  1.0

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