data_[Ca8I4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9469]
_cell_length_b [4.1621]
_cell_length_c [6.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2IN2]
_chemical_formula_sum '[Ca8 I4 N8]'
_cell_volume [410.9236]
_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  0.1639  0.2921  0.1575  1.0
  I  I1  4  0.0000  0.2447  0.7500  1.0
  N  N2  8  0.2277  0.1252  0.5275  1.0
]