data_NbAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuCl2
_chemical_formula_sum   'Nb1 Au1 Cl2'
_cell_volume   77.57
_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  Nb3  1  0.0  0.0  0.03  1.0
  Au  Au0  1  0.56  0.56  0.84  1.0
  Cl  Cl1  1  0.0  0.0  0.58  1.0
  Cl  Cl2  1  0.56  0.56  0.48  1.0

data_NbAuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAuCl2
_chemical_formula_sum   'Nb2 Au2 Cl4'
_cell_volume   155.13
_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  0.03  1.0
  Au  Au1  2  0.06  0.5  0.84  1.0
  Cl  Cl2  2  0.0  0.0  0.58  1.0
  Cl  Cl3  2  0.06  0.5  0.48  1.0

Nb Au Cl Cl
Nb Au Cl Cl 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 0 + o o 0 0 o + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 