data_[Ca8O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [14.2443]
_cell_length_b [14.2443]
_cell_length_c [18.7761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca8 O8]'
_cell_volume [3299.2885]
_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  6  0.2280  0.5270  0.5341  1
  Ca  Ca1  2  0.3333  0.6667  0.3974  1
  O  O2  6  0.1994  0.6339  0.4672  1
  O  O3  2  0.3333  0.6667  0.5985  1
]