data_[Ca8Cr2N8]
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 [P-1]
_cell_length_a [5.9143]
_cell_length_b [6.0373]
_cell_length_c [8.7567]
_cell_angle_alpha [72.2921]
_cell_angle_beta [79.7785]
_cell_angle_gamma [68.2642]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4CrN4]
_chemical_formula_sum '[Ca8 Cr2 N8]'
_cell_volume [275.9339]
_cell_formula_units_Z [2]
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  2  0.2142  0.4317  0.8304  1.0
  Ca  Ca1  2  0.2275  0.9595  0.6146  1.0
  Ca  Ca2  2  0.2660  0.7828  0.0260  1.0
  Ca  Ca3  2  0.2684  0.5139  0.4288  1.0
  Cr  Cr4  2  0.2822  0.1517  0.2455  1.0
  N  N5  2  0.0337  0.2892  0.3887  1.0
  N  N6  2  0.1033  0.1764  0.0842  1.0
  N  N7  2  0.4714  0.3600  0.1958  1.0
  N  N8  2  0.4721  0.8394  0.3508  1.0
]