data_[Sc8Tl4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmcm]
_cell_length_a [3.3048]
_cell_length_b [18.5844]
_cell_length_c [4.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc2TlN]
_chemical_formula_sum '[Sc8 Tl4 N4]'
_cell_volume [279.9746]
_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
[
  Sc  Sc0  4  0.0000  0.2145  0.7500  1.0
  Sc  Sc1  4  0.0000  0.3765  0.7500  1.0
  Tl  Tl2  4  0.0000  0.0497  0.7500  1.0
  N  N3  4  0.0000  0.2031  0.2500  1.0
]