data_[Y48Tl16N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.9203]
_cell_length_b [12.9203]
_cell_length_c [12.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y3TlN]
_chemical_formula_sum '[Y48 Tl16 N16]'
_cell_volume [2156.8418]
_cell_formula_units_Z [16]
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  48  0.0000  0.0000  0.3125  1
  Tl  Tl1  16  0.1250  0.1250  0.1250  1
  N  N2  16  0.1250  0.1250  0.6250  1
]