data_Zr4Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Au3
_chemical_formula_sum   'Zr4 Au3'
_cell_volume   142.75
_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  0.12  1.0
  Zr  Zr4  1  0.0  0.0  0.31  1.0
  Zr  Zr5  1  0.0  0.18  0.0  1.0
  Zr  Zr6  1  0.76  0.59  0.0  1.0
  Au  Au0  1  0.76  0.0  0.71  1.0
  Au  Au1  1  0.62  0.39  0.71  1.0
  Au  Au2  1  0.38  0.39  0.71  1.0

data_Zr4Au3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Au3
_chemical_formula_sum   'Zr4 Au3'
_cell_volume   142.75
_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  0.18  1.0
  Zr  Zr1  1  0.0  0.76  0.59  1.0
  Zr  Zr2  1  0.12  0.0  0.0  1.0
  Zr  Zr3  1  0.31  0.0  0.0  1.0
  Au  Au4  1  0.71  0.38  0.39  1.0
  Au  Au5  1  0.71  0.62  0.39  1.0
  Au  Au6  1  0.71  0.76  0.0  1.0

Zr Zr Zr Zr Au Au Au
Zr Zr Zr Zr Au Au Au 0 2 o o o 0 1 o o o 0 3 - - o 2 4 - o - 3 5 o o - 5 6 o o o 