data_[Ca8Ir4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4773]
_cell_length_b [3.5459]
_cell_length_c [8.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2IrC2]
_chemical_formula_sum '[Ca8 Ir4 C8]'
_cell_volume [413.5223]
_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  0.0131  0.5000  0.2162  1
  Ca  Ca1  4  0.1883  0.0000  0.6581  1
  Ir  Ir2  4  0.1769  0.0000  0.9934  1
  C  C3  4  0.0476  0.0000  0.0150  1
  C  C4  4  0.1726  0.5000  0.8574  1
]