data_[Ca21H36O3]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2055]
_cell_length_b [10.2055]
_cell_length_c [9.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca7H12O]
_chemical_formula_sum '[Ca21 H36 O3]'
_cell_volume [825.0092]
_cell_formula_units_Z [3]
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  18  0.0361  0.2132  0.1484  1
  Ca  Ca1  3  0.0000  0.0000  0.5000  1
  H  H2  18  0.0336  0.8472  0.3519  1
  H  H3  18  0.0484  0.2674  0.9139  1
  O  O4  3  0.0000  0.0000  0.0000  1
]