data_NbHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   7.09
_cell_angle_alpha   112.43
_cell_angle_beta   112.43
_cell_angle_gamma   33.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgBr2
_chemical_formula_sum   'Nb1 Hg1 Br2'
_cell_volume   118.16
_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  0.45  0.0  0.06  1.0
  Hg  Hg2  1  0.4  0.0  0.08  1.0
  Br  Br0  1  0.39  0.0  0.07  1.0
  Br  Br1  1  0.32  0.0  0.05  1.0

data_NbHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.76
_cell_length_c   7.09
_cell_angle_alpha   112.43
_cell_angle_beta   90.0
_cell_angle_gamma   106.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgBr2
_chemical_formula_sum   'Nb1 Hg1 Br2'
_cell_volume   118.16
_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  0.55  0.94  1.0
  Hg  Hg1  1  0.0  0.6  0.92  1.0
  Br  Br2  1  0.0  0.61  0.93  1.0
  Br  Br3  1  0.0  0.68  0.95  1.0

Nb Hg Br Br