data_NbVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVHg2
_chemical_formula_sum   'Nb1 V1 Hg2'
_cell_volume   77.08
_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  Nb2  1  0.72  0.0  0.41  1.0
  V  V3  1  0.0  0.0  0.51  1.0
  Hg  Hg0  1  0.72  0.0  0.24  1.0
  Hg  Hg1  1  0.0  0.0  0.88  1.0

data_NbVHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVHg2
_chemical_formula_sum   'Nb1 V1 Hg2'
_cell_volume   77.08
_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  Nb0  1  0.72  0.0  0.41  1.0
  V  V1  1  0.0  0.0  0.51  1.0
  Hg  Hg2  1  0.0  0.0  0.88  1.0
  Hg  Hg3  1  0.72  0.0  0.24  1.0

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