data_[Ca8Ir6C10]
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 [11.6394]
_cell_length_b [3.9281]
_cell_length_c [10.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4Ir3C5]
_chemical_formula_sum '[Ca8 Ir6 C10]'
_cell_volume [418.4680]
_cell_formula_units_Z [2]
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  0.1047  0.0000  0.4014  1.0
  Ca  Ca1  4  0.2442  0.5000  0.1641  1.0
  Ir  Ir2  4  0.0481  0.5000  0.8305  1.0
  Ir  Ir3  2  0.0000  0.0000  0.0000  1.0
  C  C4  4  0.1144  0.5000  0.6807  1.0
  C  C5  4  0.1792  0.5000  0.6039  1.0
  C  C6  2  0.0000  0.5000  0.0000  1.0
]