data_[Ti24Ir4C16]
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 [3.0781]
_cell_length_b [10.3949]
_cell_length_c [16.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti6IrC4]
_chemical_formula_sum '[Ti24 Ir4 C16]'
_cell_volume [529.0359]
_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  0.0405  0.1475  1
  Ti  Ti1  8  0.0000  0.2243  0.5774  1
  Ti  Ti2  4  0.0000  0.3502  0.2500  1
  Ti  Ti3  4  0.0000  0.5000  0.0000  1
  Ir  Ir4  4  0.0000  0.3389  0.7500  1
  C  C5  8  0.0000  0.1386  0.0387  1
  C  C6  8  0.0000  0.4080  0.1212  1
]