data_[Sc8Ta16Tl12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  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 [9.8413]
_cell_length_b [5.7369]
_cell_length_c [14.2948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Ta4(TlN)3]
_chemical_formula_sum '[Sc8 Ta16 Tl12 N12]'
_cell_volume [786.6016]
_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  8  0.0533  0.4179  0.9125  1
  Ta  Ta1  8  0.1084  0.0785  0.0730  1
  Ta  Ta2  8  0.2231  0.0829  0.4271  1
  Tl  Tl3  8  0.1762  0.4054  0.2497  1
  Tl  Tl4  4  0.0000  0.0649  0.7500  1
  N  N5  8  0.0794  0.2625  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]