data_ZrGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.05
_cell_length_c   3.21
_cell_angle_alpha   77.02
_cell_angle_beta   72.57
_cell_angle_gamma   30.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeAu
_chemical_formula_sum   'Zr1 Ge1 Au1'
_cell_volume   57.95
_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  Zr2  1  0.09  0.44  0.75  1.0
  Ge  Ge1  1  0.09  0.44  0.56  1.0
  Au  Au0  1  0.09  0.44  0.06  1.0

data_ZrGeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   11.36
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   130.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGeAu
_chemical_formula_sum   'Zr2 Ge2 Au2'
_cell_volume   115.9
_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
  Zr  Zr0  2  0.22  0.5  0.16  1.0
  Ge  Ge1  2  0.41  0.5  0.35  1.0
  Au  Au2  2  0.41  0.0  0.85  1.0

Zr Ge Au
Zr Ge Au 0 1 o o o 0 2 o o + 