data_[Na4Y4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9713]
_cell_length_b [3.7188]
_cell_length_c [9.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaYSi]
_chemical_formula_sum '[Na4 Y4 Si4]'
_cell_volume [324.3472]
_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
[
  Na  Na0  2  0.1784  0.0000  0.8291  1
  Na  Na1  2  0.4503  0.5000  0.0111  1
  Y  Y2  2  0.2284  0.5000  0.2475  1
  Y  Y3  2  0.3945  0.0000  0.5570  1
  Si  Si4  2  0.0512  0.0000  0.3880  1
  Si  Si5  2  0.1714  0.5000  0.5501  1
]