data_[Ti4Sn4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9554]
_cell_length_b [4.1534]
_cell_length_c [7.8603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiSnTe3]
_chemical_formula_sum '[Ti4 Sn4 Te12]'
_cell_volume [580.9984]
_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  0.2064  0.0000  0.2383  1
  Sn  Sn1  4  0.0496  0.5000  0.6769  1
  Te  Te2  4  0.0507  0.0000  0.2153  1
  Te  Te3  4  0.1728  0.5000  0.9886  1
  Te  Te4  4  0.1938  0.0000  0.6031  1
]