data_[Ca16H4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4272]
_cell_length_b [8.0957]
_cell_length_c [6.3829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8H2N]
_chemical_formula_sum '[Ca16 H4 N2]'
_cell_volume [642.0714]
_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  8  0.1078  0.2154  0.8225  1.0
  Ca  Ca1  4  0.1286  0.0000  0.2936  1.0
  Ca  Ca2  4  0.1368  0.5000  0.3243  1.0
  H  H3  4  0.1811  0.0000  0.6484  1.0
  N  N4  2  0.0000  0.0000  0.0000  1.0
]