data_[Y12Si4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6644]
_cell_length_b [12.2372]
_cell_length_c [9.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3SiN]
_chemical_formula_sum '[Y12 Si4 N4]'
_cell_volume [419.3702]
_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  8  0.0000  0.3727  0.5531  1.0
  Y  Y1  4  0.0000  0.0574  0.7500  1.0
  Si  Si2  4  0.0000  0.2553  0.2500  1.0
  N  N3  4  0.0000  0.0000  0.0000  1.0
]