data_Nb2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   132.03
_cell_angle_beta   132.03
_cell_angle_gamma   70.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VHg
_chemical_formula_sum   'Nb2 V1 Hg1'
_cell_volume   69.94
_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  0.06  0.07  1.0
  Nb  Nb2  1  0.06  0.0  0.07  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.14  1.0

data_Nb2VHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   125.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2VHg
_chemical_formula_sum   'Nb4 V2 Hg2'
_cell_volume   139.89
_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  4  0.46  0.47  0.99  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.36  0.5  0.86  1.0

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