data_ZrSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   136.4
_cell_angle_beta   135.02
_cell_angle_gamma   64.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Au
_chemical_formula_sum   'Zr1 Sn2 Au1'
_cell_volume   88.15
_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  0.17  0.41  1.0
  Sn  Sn2  1  0.11  0.0  0.4  1.0
  Au  Au0  1  0.0  0.0  0.81  1.0

data_ZrSn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.35
_cell_length_c   5.68
_cell_angle_alpha   112.49
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Au
_chemical_formula_sum   'Zr1 Sn2 Au1'
_cell_volume   88.15
_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  0.59  0.77  0.77  1.0
  Sn  Sn2  1  0.71  0.6  0.71  1.0
  Au  Au3  1  0.19  0.19  0.19  1.0

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