data_[Ca3Ge9B12O36]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6528]
_cell_length_b [9.6528]
_cell_length_c [7.8502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CaGe3(BO3)4]
_chemical_formula_sum '[Ca3 Ge9 B12 O36]'
_cell_volume [633.4652]
_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
  Ge  Ge1  9  0.0000  0.5436  0.0000  1
  B  B2  9  0.0000  0.4498  0.5000  1
  B  B3  3  0.0000  0.0000  0.5000  1
  O  O4  18  0.0211  0.2091  0.1871  1
  O  O5  9  0.0000  0.5962  0.5000  1
  O  O6  9  0.0000  0.8556  0.5000  1
]