data_[Y18Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6505]
_cell_length_b [4.4312]
_cell_length_c [10.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Ge2]
_chemical_formula_sum '[Y18 Ge12]'
_cell_volume [842.1445]
_cell_formula_units_Z [6]
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  4  0.0344  0.5000  0.6578  1
  Y  Y1  4  0.1270  0.0000  0.2838  1
  Y  Y2  4  0.1745  0.0000  0.9600  1
  Y  Y3  4  0.2092  0.0000  0.6223  1
  Y  Y4  2  0.0000  0.5000  0.0000  1
  Ge  Ge5  4  0.0322  0.0000  0.8174  1
  Ge  Ge6  4  0.1395  0.5000  0.4722  1
  Ge  Ge7  4  0.1739  0.5000  0.1300  1
]