data_[Ca8Np4N16]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.9081]
_cell_length_b [6.9081]
_cell_length_c [7.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca2NpN4]
_chemical_formula_sum '[Ca8 Np4 N16]'
_cell_volume [371.3570]
_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  8  0.1055  0.7500  0.6250  1
  Np  Np1  4  0.0000  0.0000  0.0000  1
  N  N2  16  0.0561  0.7214  0.9518  1
]