data_ZrSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   138.64
_cell_angle_beta   137.92
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Au
_chemical_formula_sum   'Zr1 Sn2 Au1'
_cell_volume   86.5
_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
  Sn  Sn1  1  0.0  0.0  0.05  1.0
  Sn  Sn2  1  0.0  0.09  0.53  1.0
  Au  Au0  1  0.06  0.0  0.48  1.0

data_ZrSn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.18
_cell_length_c   5.82
_cell_angle_alpha   111.04
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Au
_chemical_formula_sum   'Zr1 Sn2 Au1'
_cell_volume   86.5
_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
  Sn  Sn1  1  0.0  0.05  0.05  1.0
  Sn  Sn2  1  0.91  0.44  0.44  1.0
  Au  Au3  1  0.0  0.48  0.42  1.0

Zr Sn Sn Au
Zr Sn Sn Au 0 1 o o o 2 3 o o o 