data_[Ca4Nd8Ta4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.8104]
_cell_length_b [6.9729]
_cell_length_c [9.7277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaNd2TaN4]
_chemical_formula_sum '[Ca4 Nd8 Ta4 N16]'
_cell_volume [461.9530]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.0000  0.0000  1.0
  Nd  Nd1  4  0.0000  0.0000  0.5000  1.0
  Nd  Nd2  4  0.2500  0.2500  0.2500  1.0
  Ta  Ta3  4  0.2500  0.2500  0.7500  1.0
  N  N4  8  0.0000  0.0332  0.7519  1.0
  N  N5  8  0.2493  0.2500  0.9713  1.0
]