data_Nb2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   18.94
_cell_angle_beta   18.94
_cell_angle_gamma   18.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgBr
_chemical_formula_sum   'Nb2 Hg1 Br1'
_cell_volume   76.57
_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  Nb2  1  0.0  0.0  0.65  1.0
  Nb  Nb3  1  0.0  0.0  0.05  1.0
  Hg  Hg1  1  0.0  0.0  0.85  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb2HgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2HgBr
_chemical_formula_sum   'Nb4 Hg2 Br2'
_cell_volume   153.14
_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  2  0.0  0.0  0.35  1.0
  Nb  Nb1  2  0.0  0.0  0.95  1.0
  Hg  Hg2  2  0.0  0.0  0.15  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Nb Nb Hg Br