data_[Ca2Al4H24C4O28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  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 [P-1]
_cell_length_a [5.7182]
_cell_length_b [6.5698]
_cell_length_c [14.5662]
_cell_angle_alpha [82.1893]
_cell_angle_beta [83.7526]
_cell_angle_gamma [86.3899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAl2H12(CO7)2]
_chemical_formula_sum '[Ca2 Al4 H24 C4 O28]'
_cell_volume [538.2731]
_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  2  0.3148  0.1069  0.6042  1
  Al  Al1  2  0.0459  0.8033  0.7981  1
  Al  Al2  2  0.4513  0.1960  0.2013  1
  H  H3  2  0.0531  0.5782  0.3007  1
  H  H4  2  0.0859  0.2701  0.9218  1
  H  H5  2  0.1361  0.8021  0.2831  1
  H  H6  2  0.1746  0.7970  0.5068  1
  H  H7  2  0.2063  0.4997  0.1397  1
  H  H8  2  0.2383  0.9276  0.1372  1
  H  H9  2  0.2805  0.1035  0.8188  1
  H  H10  2  0.3048  0.4906  0.8274  1
  H  H11  2  0.3494  0.2525  0.9513  1
  H  H12  2  0.3802  0.5816  0.3768  1
  H  H13  2  0.3920  0.6773  0.5499  1
  H  H14  2  0.4009  0.5082  0.6854  1
  C  C15  2  0.1580  0.1701  0.3803  1
  C  C16  2  0.2486  0.7591  0.9731  1
  O  O17  2  0.0255  0.8452  0.6647  1
  O  O18  2  0.0662  0.7717  0.9262  1
  O  O19  2  0.0681  0.6969  0.3337  1
  O  O20  2  0.1245  0.2007  0.4657  1
  O  O21  2  0.1917  0.3896  0.1934  1
  O  O22  2  0.2143  0.7349  0.0625  1
  O  O23  2  0.2200  0.0016  0.1928  1
  O  O24  2  0.2573  0.2731  0.8971  1
  O  O25  2  0.2917  0.9984  0.7744  1
  O  O26  2  0.3171  0.6173  0.7802  1
  O  O27  2  0.3492  0.8034  0.5078  1
  O  O28  2  0.3692  0.1512  0.3379  1
  O  O29  2  0.4472  0.4421  0.6267  1
  O  O30  2  0.4625  0.7714  0.9315  1
]