data_NbHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.85
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   94.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg3
_chemical_formula_sum   'Nb1 Hg3'
_cell_volume   84.99
_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  Nb3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.12  0.42  0.34  1.0
  Hg  Hg1  1  0.49  0.42  0.35  1.0
  Hg  Hg2  1  0.31  0.0  0.85  1.0

data_NbHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.85
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   94.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg3
_chemical_formula_sum   'Nb1 Hg3'
_cell_volume   84.99
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.12  0.42  0.34  1.0
  Hg  Hg2  1  0.31  0.0  0.85  1.0
  Hg  Hg3  1  0.49  0.42  0.35  1.0

Nb Hg Hg Hg