data_[Ca8C16O32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4665]
_cell_length_b [13.4962]
_cell_length_c [10.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca(CO2)2]
_chemical_formula_sum '[Ca8 C16 O32]'
_cell_volume [899.9429]
_cell_formula_units_Z [8]
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  0.0233  0.6112  0.6337  1
  C  C1  8  0.1444  0.7316  0.3704  1
  C  C2  8  0.1621  0.5463  0.1134  1
  O  O3  8  0.1243  0.0165  0.6998  1
  O  O4  8  0.1877  0.0486  0.0368  1
  O  O5  8  0.2028  0.7000  0.4774  1
  O  O6  8  0.2164  0.7003  0.7995  1
]