data_ZrSiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   5.86
_cell_length_c   3.16
_cell_angle_alpha   76.93
_cell_angle_beta   72.15
_cell_angle_gamma   30.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiAu
_chemical_formula_sum   'Zr1 Si1 Au1'
_cell_volume   54.24
_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  0.05  0.41  0.43  1.0
  Si  Si1  1  0.05  0.41  0.73  1.0
  Au  Au0  1  0.05  0.41  0.8  1.0

data_ZrSiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   10.98
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   130.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSiAu
_chemical_formula_sum   'Zr2 Si2 Au2'
_cell_volume   108.49
_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  0.05  0.0  0.48  1.0
  Si  Si1  2  0.05  0.0  0.78  1.0
  Au  Au2  2  0.05  0.0  0.85  1.0

Zr Si Au