data_[Ba2Y4Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0506]
_cell_length_b [8.8690]
_cell_length_c [11.4968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(YSi3)2]
_chemical_formula_sum '[Ba2 Y4 Si12]'
_cell_volume [413.0189]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.5000  1
  Y  Y1  4  0.0000  0.0000  0.3472  1
  Si  Si2  8  0.0000  0.2453  0.1873  1
  Si  Si3  4  0.0000  0.3532  0.0000  1
]