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 [C2/m]
_cell_length_a [6.6552]
_cell_length_b [5.0724]
_cell_length_c [7.8783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca4 C4 O12]'
_cell_volume [246.5669]
_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  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  C  C2  4  0.0324  0.0000  0.2317  1.0
  O  O3  8  0.1235  0.2216  0.3049  1.0
  O  O4  4  0.1374  0.0000  0.9154  1.0
]