data_[Ca16C24]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.9088]
_cell_length_b [14.1174]
_cell_length_c [3.9111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ca2C3]
_chemical_formula_sum '[Ca16 C24]'
_cell_volume [657.5406]
_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  16  0.0455  0.1604  0.2013  1.0
  C  C1  16  0.1119  0.4953  0.9425  1.0
  C  C2  8  0.0000  0.0000  0.4623  1.0
]