data_[La4Ta4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4388]
_cell_length_b [8.3625]
_cell_length_c [3.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaTaN3]
_chemical_formula_sum '[La4 Ta4 N12]'
_cell_volume [273.3473]
_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
[
  La  La0  4  0.3540  0.2575  0.7187  1.0
  Ta  Ta1  2  0.0791  0.5000  0.3040  1.0
  Ta  Ta2  2  0.0975  0.0000  0.2168  1.0
  N  N3  4  0.0645  0.2522  0.2504  1.0
  N  N4  2  0.0386  0.0000  0.7086  1.0
  N  N5  2  0.1767  0.5000  0.7966  1.0
  N  N6  2  0.2929  0.5000  0.0925  1.0
  N  N7  2  0.3324  0.0000  0.2703  1.0
]