data_Nb3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Hg
_chemical_formula_sum   'Nb6 Hg2'
_cell_volume   149.37
_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
  Nb  Nb2  1  0.36  0.23  0.62  1.0
  Nb  Nb3  1  0.89  0.54  0.62  1.0
  Nb  Nb4  1  0.36  0.77  0.21  1.0
  Nb  Nb5  1  0.42  0.23  0.62  1.0
  Nb  Nb6  1  0.89  0.46  0.21  1.0
  Nb  Nb7  1  0.42  0.77  0.21  1.0
  Hg  Hg0  1  0.89  0.19  0.21  1.0
  Hg  Hg1  1  0.89  0.81  0.62  1.0

data_Nb3Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.83
_cell_length_b   5.78
_cell_length_c   6.08
_cell_angle_alpha   118.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Hg
_chemical_formula_sum   'Nb6 Hg2'
_cell_volume   149.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.46  0.96  1.0
  Nb  Nb1  2  0.21  0.77  0.74  1.0
  Nb  Nb2  2  0.21  0.77  0.8  1.0
  Hg  Hg3  2  0.21  0.19  0.69  1.0

Nb Nb Nb Nb Nb Nb Hg Hg
Nb Nb Nb Nb Nb Nb Hg Hg 0 3 o o o 1 7 o o o 2 5 o o o 4 6 o o o 