data_[Ce3Ir1C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7955]
_cell_length_b [4.0302]
_cell_length_c [8.4421]
_cell_angle_alpha [95.0662]
_cell_angle_beta [96.6235]
_cell_angle_gamma [93.0385]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce3IrC4]
_chemical_formula_sum '[Ce3 Ir1 C4]'
_cell_volume [127.5111]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  2  0.1880  0.2283  0.3486  1.0
  Ce  Ce1  1  0.0000  0.5000  0.0000  1.0
  Ir  Ir2  1  0.5000  0.0000  0.0000  1.0
  C  C3  2  0.2994  0.2667  0.6387  1.0
  C  C4  2  0.4623  0.2405  0.7890  1.0
]