data_[Ba1Cu6Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3503]
_cell_length_b [4.3503]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba(Cu3Ge)2]
_chemical_formula_sum '[Ba1 Cu6 Ge2]'
_cell_volume [151.3032]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.0000  0.5000  0.3344  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu3  1  0.5000  0.5000  0.5000  1.0
  Ge  Ge4  2  0.5000  0.5000  0.1841  1.0
]