data_YAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.51
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlCl2
_chemical_formula_sum   'Y1 Al1 Cl2'
_cell_volume   89.12
_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  0.73  0.0  0.85  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.25  0.85  1.0
  Cl  Cl2  1  0.73  0.25  0.0  1.0

data_YAlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.51
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlCl2
_chemical_formula_sum   'Y1 Al1 Cl2'
_cell_volume   89.12
_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  0.73  0.0  0.85  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.25  0.85  1.0
  Cl  Cl3  1  0.73  0.25  0.0  1.0

Y Al Cl Cl
Y Al Cl Cl 0 1 + o + 0 2 + o o 0 3 o o + 1 3 - o o 1 2 o o - 2 3 - o + 