data_ZrGeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   2.95
_cell_angle_alpha   103.21
_cell_angle_beta   103.21
_cell_angle_gamma   123.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeAu2
_chemical_formula_sum   'Zr1 Ge1 Au2'
_cell_volume   76.63
_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  0.83  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.71  0.39  0.3  1.0
  Au  Au1  1  0.71  0.61  0.3  1.0

data_ZrGeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.97
_cell_length_c   5.94
_cell_angle_alpha   114.01
_cell_angle_beta   103.21
_cell_angle_gamma   92.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeAu2
_chemical_formula_sum   'Zr1 Ge1 Au2'
_cell_volume   76.63
_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  0.0  0.83  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.68  0.39  0.1  1.0
  Au  Au3  1  0.91  0.61  0.32  1.0

Zr Ge Au Au