data_[Ce16Tl4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4080]
_cell_length_b [6.0152]
_cell_length_c [6.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce4TlN]
_chemical_formula_sum '[Ce16 Tl4 N4]'
_cell_volume [570.9964]
_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
[
  Ce  Ce0  8  0.0908  0.4272  0.9691  1
  Ce  Ce1  8  0.1987  0.0896  0.6561  1
  Tl  Tl2  4  0.0000  0.0715  0.2500  1
  N  N3  4  0.2500  0.2500  0.0000  1
]