data_NbAuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.64
_cell_length_c   2.98
_cell_angle_alpha   82.96
_cell_angle_beta   74.89
_cell_angle_gamma   22.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuCl
_chemical_formula_sum   'Nb1 Au1 Cl1'
_cell_volume   61.58
_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  0.67  0.47  0.05  1.0
  Au  Au0  1  0.67  0.47  0.35  1.0
  Cl  Cl1  1  0.67  0.47  0.51  1.0

data_NbAuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.34
_cell_length_b   14.91
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   124.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAuCl
_chemical_formula_sum   'Nb2 Au2 Cl2'
_cell_volume   123.16
_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  0.3  0.5  0.28  1.0
  Au  Au1  2  0.01  0.5  0.98  1.0
  Cl  Cl2  2  0.35  0.0  0.82  1.0

Nb Au Cl
Nb Au Cl 0 1 o o o 1 2 o o o 