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 [5.1211]
_cell_length_b [3.5211]
_cell_length_c [11.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca4 C4 O12]'
_cell_volume [209.9603]
_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  0.3055  0.6493  0.1134  1
  C  C1  4  0.1966  0.5329  0.3711  1
  O  O2  4  0.0422  0.1545  0.1579  1
  O  O3  4  0.2603  0.2072  0.9562  1
  O  O4  4  0.3839  0.6415  0.3193  1
]