data_[Ce4Ta2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4375]
_cell_length_b [4.0299]
_cell_length_c [12.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce2TaN3]
_chemical_formula_sum '[Ce4 Ta2 N6]'
_cell_volume [179.4373]
_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
[
  Ce  Ce0  4  0.0000  0.0000  0.3473  1.0
  Ta  Ta1  2  0.0000  0.0000  0.0000  1.0
  N  N2  4  0.0000  0.0000  0.1645  1.0
  N  N3  2  0.0000  0.5000  0.0000  1.0
]