data_[Ca6B4N8]
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 [C2/m]
_cell_length_a [11.2571]
_cell_length_b [3.6569]
_cell_length_c [8.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(BN2)2]
_chemical_formula_sum '[Ca6 B4 N8]'
_cell_volume [255.5721]
_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  0.1040  0.5000  0.4354  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  B  B2  4  0.1892  0.0000  0.7692  1.0
  N  N3  4  0.0668  0.0000  0.7608  1.0
  N  N4  4  0.2040  0.5000  0.2599  1.0
]