data_[Ca6Ge6Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2818]
_cell_length_b [4.2590]
_cell_length_c [5.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ge3Ru2]
_chemical_formula_sum '[Ca6 Ge6 Ru4]'
_cell_volume [364.2928]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  4  0.1523  0.0000  0.5424  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ge  Ge2  4  0.1340  0.5000  0.0197  1
  Ge  Ge3  2  0.0000  0.5000  0.5000  1
  Ru  Ru4  4  0.2143  0.0000  0.0567  1
]