data_[Ca12B4C4N4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9514]
_cell_length_b [3.8296]
_cell_length_c [11.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3BCNCl2]
_chemical_formula_sum '[Ca12 B4 C4 N4 Cl8]'
_cell_volume [598.0060]
_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  4  0.1018  0.2500  0.3579  1
  Ca  Ca1  4  0.1368  0.7500  0.0686  1
  Ca  Ca2  4  0.1878  0.7500  0.7000  1
  B  B3  4  0.2436  0.7500  0.3992  1
  C  C4  4  0.2053  0.7500  0.2789  1
  N  N5  4  0.2286  0.2500  0.0156  1
  Cl  Cl6  4  0.0112  0.7500  0.8595  1
  Cl  Cl7  4  0.0556  0.2500  0.6045  1
]