data_[Ti16Ir4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0768]
_cell_length_b [10.5181]
_cell_length_c [11.2821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4IrC2]
_chemical_formula_sum '[Ti16 Ir4 C8]'
_cell_volume [365.1087]
_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
[
  Ti  Ti0  8  0.0000  0.2332  0.6039  1.0
  Ti  Ti1  4  0.0000  0.0777  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  4  0.0000  0.3897  0.2500  1.0
  C  C4  8  0.0000  0.1339  0.0602  1.0
]