data_[Ti12Pd4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8106]
_cell_length_b [4.2725]
_cell_length_c [7.4828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3PdC]
_chemical_formula_sum '[Ti12 Pd4 C4]'
_cell_volume [285.6049]
_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  4  0.1095  0.0000  0.1967  1
  Ti  Ti1  4  0.1384  0.5000  0.9287  1
  Ti  Ti2  4  0.1398  0.0000  0.6588  1
  Pd  Pd3  4  0.1267  0.5000  0.4444  1
  C  C4  4  0.1220  0.0000  0.9253  1
]