data_V2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   13.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Hg
_chemical_formula_sum   'V4 Hg2'
_cell_volume   99.47
_cell_formula_units_Z   2
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  1.0  0.7  0.59  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  V  V4  1  0.0  0.0  0.77  1.0
  V  V5  1  0.0  0.0  0.42  1.0
  Hg  Hg0  1  1.0  0.7  0.82  1.0
  Hg  Hg1  1  1.0  0.7  0.37  1.0

data_V2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.95
_cell_length_b   5.11
_cell_length_c   13.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2Hg
_chemical_formula_sum   'V8 Hg4'
_cell_volume   198.95
_cell_formula_units_Z   4
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  0.0  1.0
  V  V1  2  0.0  0.0  0.42  1.0
  V  V2  2  0.0  0.0  0.77  1.0
  V  V3  2  0.2  0.5  0.59  1.0
  Hg  Hg4  2  0.2  0.5  0.37  1.0
  Hg  Hg5  2  0.2  0.5  0.82  1.0

V V V V Hg Hg
V V V V Hg Hg 0 0 + + o 0 0 o + o 0 0 + o o 0 3 + + o 0 3 + o o 0 2 + + o 0 2 + o o 0 5 o o o 0 4 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 - o - 1 4 - - - 1 2 o o - 2 4 - - o 3 5 - - o 