data_[Ti4Ge4Te24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9458]
_cell_length_b [3.9336]
_cell_length_c [17.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiGeTe6]
_chemical_formula_sum '[Ti4 Ge4 Te24]'
_cell_volume [1012.5111]
_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  0.2358  0.5000  0.2594  1.0
  Ge  Ge1  4  0.2218  0.5000  0.4063  1.0
  Te  Te2  4  0.0918  0.0000  0.2550  1.0
  Te  Te3  4  0.0943  0.5000  0.1178  1.0
  Te  Te4  4  0.1286  0.0000  0.4640  1.0
  Te  Te5  4  0.1336  0.5000  0.6560  1.0
  Te  Te6  4  0.1562  0.0000  0.0197  1.0
  Te  Te7  4  0.1891  0.5000  0.8221  1.0
]