data_ZrAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   153.43
_cell_angle_beta   139.29
_cell_angle_gamma   49.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2Cl
_chemical_formula_sum   'Zr1 Au2 Cl1'
_cell_volume   83.64
_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
  Au  Au0  1  0.52  0.0  0.49  1.0
  Au  Au1  1  0.0  0.3  0.51  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ZrAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.59
_cell_length_c   6.6
_cell_angle_alpha   110.36
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2Cl
_chemical_formula_sum   'Zr1 Au2 Cl1'
_cell_volume   83.64
_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
  Au  Au1  1  0.0  0.49  0.97  1.0
  Au  Au2  1  0.7  0.22  0.22  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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