data_Y2AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   25.32
_cell_angle_beta   25.32
_cell_angle_gamma   25.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2AlSi
_chemical_formula_sum   'Y2 Al1 Si1'
_cell_volume   101.77
_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  Y2  1  0.0  0.0  0.88  1.0
  Y  Y3  1  0.0  0.0  0.03  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.0  0.45  1.0

data_Y2AlSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   104.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2AlSi
_chemical_formula_sum   'Y4 Al2 Si2'
_cell_volume   203.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.12  1.0
  Y  Y1  2  0.0  0.0  0.97  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Si  Si3  2  0.0  0.0  0.55  1.0

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