data_NbHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   3.1
_cell_angle_alpha   103.36
_cell_angle_beta   103.36
_cell_angle_gamma   112.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgCl2
_chemical_formula_sum   'Nb1 Hg1 Cl2'
_cell_volume   81.04
_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  Hg2  1  0.09  0.0  0.0  1.0
  Cl  Cl0  1  0.54  0.33  0.0  1.0
  Cl  Cl1  1  0.54  0.67  0.0  1.0

data_NbHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   112.95
_cell_angle_beta   103.36
_cell_angle_gamma   103.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgCl2
_chemical_formula_sum   'Nb1 Hg1 Cl2'
_cell_volume   81.04
_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  -0.0  0.09  0.0  1.0
  Cl  Cl2  1  -0.0  0.54  0.33  1.0
  Cl  Cl3  1  -0.0  0.54  0.67  1.0

Nb Hg Cl Cl