data_[Sc12Ta9Ti3N24]
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
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2363]
_cell_length_b [6.2363]
_cell_length_c [15.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc4Ta3TiN8]
_chemical_formula_sum '[Sc12 Ta9 Ti3 N24]'
_cell_volume [521.2900]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1.0
  Sc  Sc1  3  -0.0000  -0.0000  0.5000  1.0
  Ta  Ta2  9  0.0000  0.5000  0.0000  1.0
  Ti  Ti3  3  0.0000  0.0000  0.0000  1.0
  N  N4  18  0.0010  0.5005  0.7472  1.0
  N  N5  6  0.0000  0.0000  0.2518  1.0
]