data_[Ca4C8]
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 [Cmmm]
_cell_length_a [3.9451]
_cell_length_b [14.9565]
_cell_length_c [3.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [192.6613]
_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  4  0.0000  0.3814  0.0000  1
  C  C1  4  0.0000  0.0500  0.5000  1
  C  C2  2  0.0000  0.0000  0.0000  1
  C  C3  2  0.0000  0.5000  0.5000  1
]