data_ZrSi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.81
_cell_angle_alpha   109.42
_cell_angle_beta   109.42
_cell_angle_gamma   40.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Au
_chemical_formula_sum   'Zr1 Si2 Au1'
_cell_volume   68.14
_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  0.31  0.0  0.67  1.0
  Si  Si1  1  0.22  0.0  0.02  1.0
  Si  Si2  1  0.25  0.0  0.96  1.0
  Au  Au0  1  0.41  0.0  0.68  1.0

data_ZrSi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.81
_cell_length_c   5.41
_cell_angle_alpha   109.42
_cell_angle_beta   110.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Au
_chemical_formula_sum   'Zr1 Si2 Au1'
_cell_volume   68.14
_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  0.67  0.31  1.0
  Si  Si1  1  0.0  0.02  0.22  1.0
  Si  Si2  1  0.0  0.96  0.25  1.0
  Au  Au3  1  0.0  0.68  0.41  1.0

Zr Si Si Au