data_[La4Ta2N8]
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 [P2_1/m]
_cell_length_a [6.1846]
_cell_length_b [6.2340]
_cell_length_c [7.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La2TaN4]
_chemical_formula_sum '[La4 Ta2 N8]'
_cell_volume [256.9623]
_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  2  0.2402  0.2500  0.4506  1
  La  La1  2  0.3386  0.2500  0.9891  1
  Ta  Ta2  2  0.2177  0.7500  0.1919  1
  N  N3  4  0.4350  0.5112  0.2560  1
  N  N4  2  0.0064  0.2500  0.6701  1
  N  N5  2  0.0275  0.7500  0.9100  1
]