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 [3.8636]
_cell_length_b [6.0867]
_cell_length_c [6.6975]
_cell_angle_alpha [114.3313]
_cell_angle_beta [91.9149]
_cell_angle_gamma [99.9240]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTaN3]
_chemical_formula_sum '[La2 Ta2 N6]'
_cell_volume [140.4058]
_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  0.0954  0.0652  0.5120  1
  La  La1  1  0.2908  0.6928  0.9579  1
  Ta  Ta2  1  0.6593  0.2272  0.9818  1
  Ta  Ta3  1  0.7191  0.4941  0.4745  1
  N  N4  1  0.1262  0.0784  0.8942  1
  N  N5  1  0.2372  0.5353  0.5635  1
  N  N6  1  0.6150  0.1371  0.2677  1
  N  N7  1  0.6894  0.3423  0.7455  1
  N  N8  1  0.7722  0.5900  0.2172  1
  N  N9  1  0.8224  0.8860  0.7883  1
]