data_[Ca8Cr8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7447]
_cell_length_b [10.8948]
_cell_length_c [7.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaCrN2]
_chemical_formula_sum '[Ca8 Cr8 N16]'
_cell_volume [439.4683]
_cell_formula_units_Z [8]
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  0.0000  0.1672  0.4393  1
  Cr  Cr1  8  0.0000  0.0644  0.8630  1
  N  N2  8  0.0000  0.1063  0.1173  1
  N  N3  8  0.2500  0.1259  0.7500  1
]