data_[Ca6Al6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5258]
_cell_length_b [3.5258]
_cell_length_c [28.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAlC]
_chemical_formula_sum '[Ca6 Al6 C6]'
_cell_volume [306.5055]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1082  1.0
  Al  Al1  6  0.0000  0.0000  0.3629  1.0
  C  C2  6  0.0000  0.0000  0.2873  1.0
]