data_[Ba4Y8Ti4N16]
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
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5287]
_cell_length_b [12.3211]
_cell_length_c [11.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaY2TiN4]
_chemical_formula_sum '[Ba4 Y8 Ti4 N16]'
_cell_volume [520.0231]
_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
[
  Ba  Ba0  4  0.0000  0.0979  0.7500  1.0
  Y  Y1  8  0.0000  0.3701  0.5391  1.0
  Ti  Ti2  4  0.0000  0.1711  0.2500  1.0
  N  N3  8  0.0000  0.2554  0.1184  1.0
  N  N4  4  0.0000  0.0000  0.0000  1.0
  N  N5  4  0.0000  0.4060  0.7500  1.0
]