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 [Pmm2]
_cell_length_a [3.6509]
_cell_length_b [4.3748]
_cell_length_c [9.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LaTaN3]
_chemical_formula_sum '[La2 Ta2 N6]'
_cell_volume [145.2817]
_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  0.0000  0.0000  0.9664  1.0
  La  La1  1  0.0000  0.5000  0.6230  1.0
  Ta  Ta2  1  0.5000  0.0000  0.4048  1.0
  Ta  Ta3  1  0.5000  0.5000  0.1894  1.0
  N  N4  2  0.5000  0.3485  0.8218  1.0
  N  N5  1  0.0000  0.0000  0.4974  1.0
  N  N6  1  0.0000  0.5000  0.0983  1.0
  N  N7  1  0.5000  0.0000  0.1832  1.0
  N  N8  1  0.5000  0.5000  0.4117  1.0
]