data_[Y3Ti18Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5245]
_cell_length_b [5.5245]
_cell_length_c [21.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y(Ti3Ge2)2]
_chemical_formula_sum '[Y3 Ti18 Ge12]'
_cell_volume [567.7798]
_cell_formula_units_Z [3]
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
[
  Y  Y0  3  0.0000  0.0000  0.0000  1
  Ti  Ti1  18  0.0015  0.5008  0.1043  1
  Ge  Ge2  6  0.0000  0.0000  0.1279  1
  Ge  Ge3  6  0.0000  0.0000  0.3330  1
]