data_[La2Ta2N6]
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 [P1]
_cell_length_a [3.9811]
_cell_length_b [5.8633]
_cell_length_c [5.9439]
_cell_angle_alpha [94.3569]
_cell_angle_beta [95.3935]
_cell_angle_gamma [94.5657]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTaN3]
_chemical_formula_sum '[La2 Ta2 N6]'
_cell_volume [137.2063]
_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
[
  La  La0  1  0.2147  0.9231  0.0543  1.0
  La  La1  1  0.2233  0.4493  0.4959  1.0
  Ta  Ta2  1  0.7117  0.4079  0.0016  1.0
  Ta  Ta3  1  0.7833  0.9111  0.5222  1.0
  N  N4  1  0.2106  0.3204  0.8965  1.0
  N  N5  1  0.2930  0.9322  0.4760  1.0
  N  N6  1  0.7441  0.6727  0.2307  1.0
  N  N7  1  0.7700  0.1828  0.2297  1.0
  N  N8  1  0.7804  0.6588  0.7310  1.0
  N  N9  1  0.9418  0.1876  0.7646  1.0
]