data_[Ca8Np4Ta4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Np  1.3600  1.7500  1.0000
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4696]
_cell_length_b [13.4368]
_cell_length_c [11.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2NpTaN5]
_chemical_formula_sum '[Ca8 Np4 Ta4 N20]'
_cell_volume [531.6365]
_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  0.0810  0.6693  1
  Ca  Ca1  4  0.0000  0.1475  0.3006  1
  Np  Np2  4  0.0000  0.2250  0.0304  1
  Ta  Ta3  4  0.0000  0.4747  0.4446  1
  N  N4  4  0.0000  0.0602  0.0254  1
  N  N5  4  0.0000  0.2667  0.6490  1
  N  N6  4  0.0000  0.3001  0.4220  1
  N  N7  4  0.0000  0.3830  0.0004  1
  N  N8  4  0.0000  0.4964  0.7824  1
]