data_[Ca4C4O12]
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 [P2_1/c]
_cell_length_a [6.4437]
_cell_length_b [5.0670]
_cell_length_c [8.1314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca4 C4 O12]'
_cell_volume [253.0658]
_cell_formula_units_Z [4]
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  4  0.2428  0.7451  0.2333  1.0
  C  C1  4  0.2537  0.2467  0.4986  1.0
  O  O2  4  0.1282  0.0996  0.3779  1.0
  O  O3  4  0.2416  0.5020  0.4848  1.0
  O  O4  4  0.3868  0.1376  0.6341  1.0
]