data_[Ca3Co18Ge36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1254]
_cell_length_b [11.1254]
_cell_length_c [8.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(CoGe2)6]
_chemical_formula_sum '[Ca3 Co18 Ge36]'
_cell_volume [890.2073]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Co  Co1  18  0.0521  0.5261  0.2428  1
  Ge  Ge2  18  0.0000  0.3820  0.5000  1
  Ge  Ge3  18  0.0857  0.1714  0.3175  1
]