data_ZrNb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.27
_cell_angle_alpha   98.53
_cell_angle_beta   98.53
_cell_angle_gamma   33.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Au
_chemical_formula_sum   'Zr1 Nb2 Au1'
_cell_volume   76.91
_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
  Zr  Zr3  1  0.46  0.0  0.45  1.0
  Nb  Nb1  1  0.33  0.0  0.08  1.0
  Nb  Nb2  1  0.96  0.0  0.08  1.0
  Au  Au0  1  0.17  0.0  0.41  1.0

data_ZrNb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.2
_cell_length_c   5.27
_cell_angle_alpha   98.53
_cell_angle_beta   90.0
_cell_angle_gamma   106.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Au
_chemical_formula_sum   'Zr1 Nb2 Au1'
_cell_volume   76.91
_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
  Zr  Zr0  1  0.0  0.54  0.55  1.0
  Nb  Nb1  1  0.0  0.04  0.92  1.0
  Nb  Nb2  1  0.0  0.67  0.92  1.0
  Au  Au3  1  0.0  0.83  0.59  1.0

Zr Nb Nb Au