data_[Ca9H14N2]
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 [P-3]
_cell_length_a [6.7665]
_cell_length_b [6.7665]
_cell_length_c [9.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca9(H7N)2]
_chemical_formula_sum '[Ca9 H14 N2]'
_cell_volume [376.3906]
_cell_formula_units_Z [1]
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  6  0.0365  0.3417  0.3398  1
  Ca  Ca1  2  0.3333  0.6667  0.0196  1
  Ca  Ca2  1  0.0000  0.0000  0.0000  1
  H  H3  6  0.0397  0.6891  0.9074  1
  H  H4  6  0.0498  0.3663  0.5897  1
  H  H5  2  0.0000  0.0000  0.2556  1
  N  N6  2  0.3333  0.6667  0.2574  1
]