data_ZrSi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.52
_cell_angle_alpha   113.52
_cell_angle_beta   113.52
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Au
_chemical_formula_sum   'Zr1 Si2 Au1'
_cell_volume   73.41
_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  0.0  0.0  0.0  1.0
  Si  Si1  1  1.0  0.0  0.99  1.0
  Si  Si2  1  0.36  0.0  0.03  1.0
  Au  Au0  1  0.68  0.0  0.51  1.0

data_ZrSi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.07
_cell_length_c   5.52
_cell_angle_alpha   113.52
_cell_angle_beta   90.0
_cell_angle_gamma   107.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Au
_chemical_formula_sum   'Zr1 Si2 Au1'
_cell_volume   73.41
_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  0.0  1.0
  Si  Si1  1  0.0  0.0  0.01  1.0
  Si  Si2  1  0.0  0.64  0.97  1.0
  Au  Au3  1  0.0  0.32  0.49  1.0

Zr Si Si Au
Zr Si Si Au 0 1 - o - 0 2 o o o 0 3 - o - 1 2 + o + 1 3 o o o 2 3 o o o 