data_[Ca6C3]
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 [P-31m]
_cell_length_a [6.5167]
_cell_length_b [6.5167]
_cell_length_c [5.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ca2C]
_chemical_formula_sum '[Ca6 C3]'
_cell_volume [216.1184]
_cell_formula_units_Z [3]
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  0.3402  0.2677  1
  C  C1  2  0.3333  0.6667  0.5000  1
  C  C2  1  0.0000  0.0000  0.0000  1
]