data_[Ti24Ge8Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [10.3090]
_cell_length_b [10.3090]
_cell_length_c [10.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ti3GeSe3]
_chemical_formula_sum '[Ti24 Ge8 Se24]'
_cell_volume [1095.5942]
_cell_formula_units_Z [8]
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  24  0.1225  0.3725  0.1250  1
  Ge  Ge1  8  0.1250  0.1250  0.1250  1
  Se  Se2  24  0.1219  0.1281  0.6250  1
]