data_[Ti16Cr8Sn12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Sn  1.9600  1.4500  0.8300
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4541]
_cell_length_b [5.4575]
_cell_length_c [13.6562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Cr2(SnC)3]
_chemical_formula_sum '[Ti16 Cr8 Sn12 C12]'
_cell_volume [685.9018]
_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  0.1105  0.0819  0.5817  1
  Ti  Ti1  8  0.2221  0.0839  0.9183  1
  Cr  Cr2  8  0.0621  0.4142  0.4296  1
  Sn  Sn3  8  0.1605  0.4241  0.7499  1
  Sn  Sn4  4  0.0000  0.0958  0.2500  1
  C  C5  8  0.0811  0.2567  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]