data_[Ti8Cr2Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9329]
_cell_length_b [7.7197]
_cell_length_c [9.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4CrTe8]
_chemical_formula_sum '[Ti8 Cr2 Te16]'
_cell_volume [661.9074]
_cell_formula_units_Z [2]
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  0.0000  0.2285  0.5000  1.0
  Ti  Ti1  4  0.2448  0.0000  0.9864  1.0
  Cr  Cr2  2  0.0000  0.5000  0.0000  1.0
  Te  Te3  8  0.2045  0.2456  0.1712  1.0
  Te  Te4  4  0.0400  0.5000  0.3358  1.0
  Te  Te5  4  0.0509  0.0000  0.3296  1.0
]