data_V2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   19.44
_cell_angle_beta   19.44
_cell_angle_gamma   19.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeHg
_chemical_formula_sum   'V2 Fe1 Hg1'
_cell_volume   59.92
_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  0.0  0.0  0.62  1.0
  V  V3  1  0.0  0.0  0.45  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.54  1.0

data_V2FeHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   2.88
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2FeHg
_chemical_formula_sum   'V4 Fe2 Hg2'
_cell_volume   119.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  V  V1  2  0.0  0.0  0.38  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.46  1.0

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