data_[Li6Ta6N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1123]
_cell_length_b [3.1123]
_cell_length_c [29.9238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiTaN]
_chemical_formula_sum '[Li6 Ta6 N6]'
_cell_volume [251.0256]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.3233  1
  Li  Li1  3  0.0000  0.0000  0.7513  1
  Ta  Ta2  3  0.0000  0.0000  0.4986  1
  Ta  Ta3  3  0.0000  0.0000  0.9129  1
  N  N4  3  0.0000  0.0000  0.2041  1
  N  N5  3  0.0000  0.0000  0.6189  1
]