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 [P-1]
_cell_length_a [6.2628]
_cell_length_b [6.4943]
_cell_length_c [6.5030]
_cell_angle_alpha [93.0572]
_cell_angle_beta [106.7673]
_cell_angle_gamma [105.9156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca4 C4 O12]'
_cell_volume [241.0100]
_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  0.0469  0.6903  0.7782  1.0
  Ca  Ca1  2  0.4572  0.2357  0.6653  1.0
  C  C2  2  0.0103  0.2272  0.7320  1.0
  C  C3  2  0.4887  0.2579  0.2205  1.0
  O  O4  2  0.0280  0.0372  0.7381  1.0
  O  O5  2  0.1113  0.6977  0.1663  1.0
  O  O6  2  0.1203  0.3598  0.6238  1.0
  O  O7  2  0.3633  0.3663  0.2784  1.0
  O  O8  2  0.4121  0.8519  0.6387  1.0
  O  O9  2  0.4687  0.7348  0.9605  1.0
]