data_YAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   4.04
_cell_angle_alpha   110.96
_cell_angle_beta   110.96
_cell_angle_gamma   110.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAuCl2
_chemical_formula_sum   'Y1 Au1 Cl2'
_cell_volume   93.52
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.21  0.0  0.0  1.0
  Cl  Cl1  1  0.34  0.69  0.58  1.0
  Cl  Cl2  1  0.34  0.31  0.58  1.0

data_YAuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.01
_cell_length_c   5.63
_cell_angle_alpha   116.34
_cell_angle_beta   110.96
_cell_angle_gamma   90.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAuCl2
_chemical_formula_sum   'Y1 Au1 Cl2'
_cell_volume   93.52
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.21  1.0
  Cl  Cl2  1  0.27  0.69  0.03  1.0
  Cl  Cl3  1  0.89  0.31  0.65  1.0

Y Au Cl Cl
Y Au Cl Cl 0 1 o o o 0 3 o o o 1 2 o - - 1 3 o o o 2 3 o o o 