data_V2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2HgIr
_chemical_formula_sum   'V2 Hg1 Ir1'
_cell_volume   63.28
_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
  V  V2  1  0.61  0.0  0.66  1.0
  V  V3  1  0.0  0.0  0.77  1.0
  Hg  Hg0  1  0.61  0.0  0.39  1.0
  Ir  Ir1  1  0.0  0.0  0.9  1.0

data_V2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2HgIr
_chemical_formula_sum   'V2 Hg1 Ir1'
_cell_volume   63.28
_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
  V  V0  1  0.0  0.0  0.77  1.0
  V  V1  1  0.61  0.0  0.66  1.0
  Hg  Hg2  1  0.61  0.0  0.39  1.0
  Ir  Ir3  1  0.0  0.0  0.9  1.0

V V Hg Ir
V V Hg Ir 0 1 + o o 0 2 o o o 1 3 o o o 2 2 o + o 2 2 + o o 