data_[Ca16V16N32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5418]
_cell_length_b [10.7974]
_cell_length_c [14.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaVN2]
_chemical_formula_sum '[Ca16 V16 N32]'
_cell_volume [890.7189]
_cell_formula_units_Z [16]
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  0.1150  0.7191  0.6909  1
  Ca  Ca1  8  0.2320  0.5011  0.5659  1
  V  V2  8  0.1627  0.7285  0.9391  1
  V  V3  8  0.2187  0.0155  0.3131  1
  N  N4  8  0.0960  0.0372  0.7157  1
  N  N5  8  0.1771  0.2217  0.5434  1
  N  N6  8  0.1897  0.0706  0.9157  1
  N  N7  8  0.2379  0.6821  0.3327  1
]