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 [9.8158]
_cell_length_b [4.2724]
_cell_length_c [7.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3PdC]
_chemical_formula_sum '[Ti12 Pd4 C4]'
_cell_volume [286.1782]
_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  0.1966  1.0
  Ti  Ti1  4  0.1385  0.5000  0.9288  1.0
  Ti  Ti2  4  0.1399  0.0000  0.6591  1.0
  Pd  Pd3  4  0.1268  0.5000  0.4446  1.0
  C  C4  4  0.1220  0.0000  0.9252  1.0
]