data_[Ca6Ni6Ge16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7202]
_cell_length_b [4.1588]
_cell_length_c [8.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ni3Ge8]
_chemical_formula_sum '[Ca6 Ni6 Ge16]'
_cell_volume [531.9774]
_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  0.2266  0.5000  0.6862  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ni  Ni2  4  0.1508  0.5000  0.9945  1
  Ni  Ni3  2  0.0000  0.0000  0.5000  1
  Ge  Ge4  4  0.0276  0.5000  0.6995  1
  Ge  Ge5  4  0.1178  0.0000  0.4217  1
  Ge  Ge6  4  0.1258  0.5000  0.2478  1
  Ge  Ge7  4  0.1824  0.0000  0.9025  1
]