data_[Li2Sc4Ta6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7717]
_cell_length_b [3.0970]
_cell_length_c [6.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSc2(TaN2)3]
_chemical_formula_sum '[Li2 Sc4 Ta6 N12]'
_cell_volume [258.4978]
_cell_formula_units_Z [2]
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
[
  Li  Li0  2  0.0000  0.5000  0.0000  1.0
  Sc  Sc1  4  0.1608  0.0000  0.3246  1.0
  Ta  Ta2  4  0.1576  0.0000  0.8234  1.0
  Ta  Ta3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0020  0.0000  0.7471  1.0
  N  N5  4  0.1676  0.5000  0.5862  1.0
  N  N6  4  0.1718  0.5000  0.0725  1.0
]