data_[Ca4N2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6392]
_cell_length_b [4.8485]
_cell_length_c [7.2158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2NO4]
_chemical_formula_sum '[Ca4 N2 O8]'
_cell_volume [181.5157]
_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  0.1900  0.2500  0.4406  1
  Ca  Ca1  2  0.2247  0.2500  0.9231  1
  N  N2  2  0.3095  0.7500  0.1676  1
  O  O3  4  0.4503  0.5198  0.2274  1
  O  O4  2  0.0522  0.7500  0.3856  1
  O  O5  2  0.1468  0.7500  0.9632  1
]