data_[Ca4Fe4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.3320]
_cell_length_b [5.3320]
_cell_length_c [7.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaFeC2]
_chemical_formula_sum '[Ca4 Fe4 C8]'
_cell_volume [206.6244]
_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  0.0057  0.0689  0.9995  1.0
  Fe  Fe1  4  0.0586  0.4356  0.6915  1.0
  C  C2  4  0.3284  0.1900  0.7771  1.0
  C  C3  4  0.4738  0.0819  0.9288  1.0
]