data_NbV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Hg
_chemical_formula_sum   'Nb1 V2 Hg1'
_cell_volume   66.13
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.63  0.63  0.37  1.0
  V  V3  1  0.63  0.63  0.88  1.0
  Hg  Hg0  1  0.0  0.0  0.12  1.0

data_NbV2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbV2Hg
_chemical_formula_sum   'Nb2 V4 Hg2'
_cell_volume   132.27
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.13  0.5  0.37  1.0
  V  V2  2  0.13  0.5  0.88  1.0
  Hg  Hg3  2  0.0  0.0  0.12  1.0

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