data_[Ti4Ge4Te12]
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 [Pnma]
_cell_length_a [10.2777]
_cell_length_b [3.9258]
_cell_length_c [15.2384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiGeTe3]
_chemical_formula_sum '[Ti4 Ge4 Te12]'
_cell_volume [614.8474]
_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  0.1492  0.7500  0.5359  1
  Ge  Ge1  4  0.0641  0.7500  0.1184  1
  Te  Te2  4  0.0035  0.7500  0.3840  1
  Te  Te3  4  0.1889  0.7500  0.9590  1
  Te  Te4  4  0.2129  0.2500  0.1944  1
]