data_[Ca8Gd2B6O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1505]
_cell_length_b [16.1647]
_cell_length_c [3.5783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4GdB3O10]
_chemical_formula_sum '[Ca8 Gd2 B6 O20]'
_cell_volume [462.4421]
_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  0.1419  0.3872  0.3273  1.0
  Ca  Ca1  4  0.2639  0.1813  0.6585  1.0
  Gd  Gd2  2  0.0014  0.0000  0.0030  1.0
  B  B3  4  0.4485  0.3048  0.0797  1.0
  B  B4  2  0.3758  0.0000  0.7016  1.0
  O  O5  4  0.0860  0.1433  0.0825  1.0
  O  O6  4  0.2916  0.6725  0.8821  1.0
  O  O7  4  0.4616  0.9256  0.7481  1.0
  O  O8  4  0.4661  0.2298  0.2694  1.0
  O  O9  2  0.2017  0.0000  0.6082  1.0
  O  O10  2  0.3287  0.5000  0.4229  1.0
]