data_[Y12Cu4Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6588]
_cell_length_b [4.2709]
_cell_length_c [13.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3CuGe3]
_chemical_formula_sum '[Y12 Cu4 Ge12]'
_cell_volume [594.2655]
_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
[
  Y  Y0  4  0.0320  0.5000  0.3815  1
  Y  Y1  4  0.1008  0.5000  0.9225  1
  Y  Y2  4  0.2434  0.5000  0.2260  1
  Cu  Cu3  4  0.2412  0.0000  0.3959  1
  Ge  Ge4  4  0.0335  0.0000  0.2337  1
  Ge  Ge5  4  0.1229  0.0000  0.0762  1
  Ge  Ge6  4  0.1377  0.0000  0.5458  1
]