data_[Y6Fe4Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5096]
_cell_length_b [4.0729]
_cell_length_c [7.8673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3(FeSi2)2]
_chemical_formula_sum '[Y6 Fe4 Si8]'
_cell_volume [321.4010]
_cell_formula_units_Z [2]
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  0.1162  0.5000  0.6937  1.0
  Y  Y1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1882  0.5000  0.3612  1.0
  Si  Si3  4  0.1098  0.0000  0.4065  1.0
  Si  Si4  4  0.2194  0.5000  0.0822  1.0
]