data_[Y12Al4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8665]
_cell_length_b [4.1162]
_cell_length_c [8.4051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3AlSi]
_chemical_formula_sum '[Y12 Al4 Si4]'
_cell_volume [514.0834]
_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  4  0.0491  0.0000  0.1764  1
  Y  Y1  4  0.0935  0.5000  0.5920  1
  Y  Y2  4  0.2351  0.0000  0.8237  1
  Al  Al3  4  0.2043  0.0000  0.4346  1
  Si  Si4  4  0.1063  0.5000  0.9387  1
]