data_[Ca4C6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7166]
_cell_length_b [3.8420]
_cell_length_c [5.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2(CN2)3]
_chemical_formula_sum '[Ca4 C6 N12]'
_cell_volume [307.1846]
_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  4  0.1383  0.0000  0.0593  1
  C  C1  4  0.1680  0.5000  0.5670  1
  C  C2  2  0.0000  0.0000  0.5000  1
  N  N3  4  0.0050  0.0000  0.7255  1
  N  N4  4  0.1549  0.5000  0.3414  1
  N  N5  4  0.1816  0.5000  0.7952  1
]