data_[Y16Sc8Tl12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  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 [10.3919]
_cell_length_b [5.9985]
_cell_length_c [15.7634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y4Sc2(TlN)3]
_chemical_formula_sum '[Y16 Sc8 Tl12 N12]'
_cell_volume [958.3439]
_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  0.1132  0.0811  0.0878  1
  Y  Y1  8  0.2192  0.0846  0.4122  1
  Sc  Sc2  8  0.0589  0.4159  0.9248  1
  Tl  Tl3  8  0.1528  0.4306  0.2492  1
  Tl  Tl4  4  0.0000  0.1104  0.7500  1
  N  N5  8  0.0796  0.2609  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]