data_[Ca18B12N24]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.3983]
_cell_length_b [10.4913]
_cell_length_c [10.2809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ca3(BN2)2]
_chemical_formula_sum '[Ca18 B12 N24]'
_cell_volume [797.9793]
_cell_formula_units_Z [6]
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  0.0038  0.7399  0.2534  1
  Ca  Ca1  4  0.2488  0.7409  0.5000  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Ca  Ca3  2  0.0000  0.0000  0.5000  1
  Ca  Ca4  2  0.0000  0.5000  0.0000  1
  B  B5  8  0.2391  0.0045  0.2559  1
  B  B6  4  0.2447  0.2399  0.5000  1
  N  N7  8  0.2108  0.1029  0.1759  1
  N  N8  8  0.2350  0.4083  0.1595  1
  N  N9  4  0.0646  0.2270  0.5000  1
  N  N10  4  0.0738  0.7477  0.0000  1
]