data_[Ca4Ge8]
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
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0222]
_cell_length_b [4.0222]
_cell_length_c [20.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaGe2]
_chemical_formula_sum '[Ca4 Ge8]'
_cell_volume [289.3467]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.1180  1
  Ca  Ca1  2  0.3333  0.6667  0.3723  1
  Ge  Ge2  2  0.0000  0.0000  0.2714  1
  Ge  Ge3  2  0.3333  0.6667  0.2171  1
  Ge  Ge4  2  0.3333  0.6667  0.5272  1
  Ge  Ge5  2  0.3333  0.6667  0.9749  1
]