data_[Ca9H18C9O36]
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
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [10.6454]
_cell_length_b [10.6454]
_cell_length_c [7.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [CaH2CO4]
_chemical_formula_sum '[Ca9 H18 C9 O36]'
_cell_volume [750.2205]
_cell_formula_units_Z [9]
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  3  0.1847  0.0935  0.3317  1
  Ca  Ca1  3  0.2321  0.4815  0.0203  1
  Ca  Ca2  3  0.5731  0.4253  0.6734  1
  H  H3  3  0.0037  0.4652  0.7630  1
  H  H4  3  0.1145  0.7838  0.2466  1
  H  H5  3  0.1202  0.3331  0.4238  1
  H  H6  3  0.3311  0.1160  0.7657  1
  H  H7  3  0.3370  0.2150  0.9229  1
  H  H8  3  0.4413  0.4394  0.2531  1
  C  C9  3  0.0832  0.9053  0.6330  1
  C  C10  3  0.1563  0.5717  0.3924  1
  C  C11  3  0.4902  0.2332  0.3785  1
  O  O12  3  0.0031  0.9449  0.5520  1
  O  O13  3  0.0253  0.2486  0.9372  1
  O  O14  3  0.0278  0.7923  0.7359  1
  O  O15  3  0.0666  0.5429  0.8470  1
  O  O16  3  0.0858  0.6406  0.4202  1
  O  O17  3  0.0977  0.4564  0.2917  1
  O  O18  3  0.1326  0.8666  0.1704  1
  O  O19  3  0.2770  0.6123  0.4715  1
  O  O20  3  0.3998  0.1968  0.8426  1
  O  O21  3  0.4175  0.3004  0.4092  1
  O  O22  3  0.4329  0.1189  0.2781  1
  O  O23  3  0.6119  0.2770  0.4566  1
]