data_NbAuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuCl
_chemical_formula_sum   'Nb1 Au1 Cl1'
_cell_volume   60.82
_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  0.78  0.75  1.0
  Au  Au0  1  0.55  0.89  0.98  1.0
  Cl  Cl1  1  0.0  0.0  0.98  1.0

data_NbAuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuCl
_chemical_formula_sum   'Nb1 Au1 Cl1'
_cell_volume   60.82
_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  0.78  0.75  1.0
  Au  Au1  1  0.55  0.89  0.98  1.0
  Cl  Cl2  1  0.0  0.0  0.98  1.0

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