data_[Ti16Mn8Tl12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4537]
_cell_length_b [5.4179]
_cell_length_c [14.2624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Mn2(TlC)3]
_chemical_formula_sum '[Ti16 Mn8 Tl12 C12]'
_cell_volume [711.8345]
_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  0.1104  0.0850  0.0783  1
  Ti  Ti1  8  0.2236  0.0821  0.4216  1
  Mn  Mn2  8  0.0572  0.4180  0.9274  1
  Tl  Tl3  8  0.1631  0.4209  0.2501  1
  Tl  Tl4  4  0.0000  0.0898  0.7500  1
  C  C5  8  0.0828  0.2519  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]