data_[Ti16Ge2Sb4]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7020]
_cell_length_b [4.7252]
_cell_length_c [5.1878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8GeSb2]
_chemical_formula_sum '[Ti16 Ge2 Sb4]'
_cell_volume [383.7734]
_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  0.0433  0.0000  0.2581  1.0
  Ti  Ti1  4  0.0860  0.5000  0.5437  1.0
  Ti  Ti2  4  0.1673  0.5000  0.0994  1.0
  Ti  Ti3  4  0.2333  0.0000  0.3358  1.0
  Ge  Ge4  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb5  4  0.1514  0.0000  0.7917  1.0
]