data_YAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl3
_chemical_formula_sum   'Y4 Al12'
_cell_volume   311.37
_cell_formula_units_Z   4
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  Y12  1  0.0  0.0  0.78  1.0
  Y  Y13  1  0.0  0.0  0.0  1.0
  Y  Y14  1  0.07  0.77  0.17  1.0
  Y  Y15  1  0.0  0.54  0.39  1.0
  Al  Al0  1  0.47  0.66  0.78  1.0
  Al  Al1  1  0.47  0.66  0.0  1.0
  Al  Al2  1  0.53  0.66  0.78  1.0
  Al  Al3  1  0.07  0.0  0.78  1.0
  Al  Al4  1  0.07  0.0  0.0  1.0
  Al  Al5  1  0.53  0.66  0.0  1.0
  Al  Al6  1  0.38  0.34  0.17  1.0
  Al  Al7  1  0.69  0.98  0.39  1.0
  Al  Al8  1  0.62  0.34  0.17  1.0
  Al  Al9  1  0.0  0.95  0.17  1.0
  Al  Al10  1  0.07  0.36  0.39  1.0
  Al  Al11  1  0.44  0.98  0.39  1.0

data_YAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl3
_chemical_formula_sum   'Y4 Al12'
_cell_volume   311.37
_cell_formula_units_Z   4
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
  Y  Y1  1  0.0  0.0  0.78  1.0
  Y  Y2  1  0.0  0.54  0.39  1.0
  Y  Y3  1  0.07  0.77  0.17  1.0
  Al  Al4  1  0.0  0.95  0.17  1.0
  Al  Al5  1  0.07  0.0  0.0  1.0
  Al  Al6  1  0.07  0.0  0.78  1.0
  Al  Al7  1  0.07  0.36  0.39  1.0
  Al  Al8  1  0.38  0.34  0.17  1.0
  Al  Al9  1  0.44  0.98  0.39  1.0
  Al  Al10  1  0.47  0.66  -0.0  1.0
  Al  Al11  1  0.47  0.66  0.78  1.0
  Al  Al12  1  0.53  0.66  -0.0  1.0
  Al  Al13  1  0.53  0.66  0.78  1.0
  Al  Al14  1  0.62  0.34  0.17  1.0
  Al  Al15  1  0.69  0.98  0.39  1.0

Y Y Y Y Al Al Al Al Al Al Al Al Al Al Al Al
Y Y Y Y Al Al Al Al Al Al Al Al Al Al Al Al 0 7 o o o 1 8 o o o 1 13 o - o 2 13 o o o 3 14 o o o 4 6 o o o 5 9 o o o 8 13 o - o 10 12 o o o 11 15 o o o 