data_[Zr8Cu4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [10.2245]
_cell_length_b [3.9202]
_cell_length_c [9.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2CuGe2]
_chemical_formula_sum '[Zr8 Cu4 Ge8]'
_cell_volume [348.8837]
_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
[
  Zr  Zr0  4  0.0086  0.0000  0.6758  1.0
  Zr  Zr1  4  0.1919  0.0000  0.1070  1.0
  Cu  Cu2  4  0.2082  0.5000  0.3402  1.0
  Ge  Ge3  4  0.0317  0.5000  0.8878  1.0
  Ge  Ge4  4  0.1457  0.5000  0.5649  1.0
]