data_[Ca8Be16P12O80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7002]
_cell_length_b [15.9257]
_cell_length_c [15.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2Be4P3O20]
_chemical_formula_sum '[Ca8 Be16 P12 O80]'
_cell_volume [1663.4658]
_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  4  0.1913  0.0814  0.0671  1
  Ca  Ca1  4  0.3158  0.0898  0.4421  1
  Be  Be2  4  0.0743  0.6636  0.1696  1
  Be  Be3  4  0.0960  0.7357  0.8698  1
  Be  Be4  4  0.3912  0.7334  0.6191  1
  Be  Be5  4  0.4210  0.6651  0.3222  1
  P  P6  4  0.2147  0.6220  0.0169  1
  P  P7  4  0.2532  0.2189  0.2554  1
  P  P8  4  0.2736  0.6176  0.4719  1
  O  O9  4  0.0456  0.0548  0.7945  1
  O  O10  4  0.0584  0.6120  0.0791  1
  O  O11  4  0.0908  0.6740  0.4261  1
  O  O12  4  0.0944  0.2254  0.7031  1
  O  O13  4  0.1014  0.6583  0.9331  1
  O  O14  4  0.1254  0.5317  0.6973  1
  O  O15  4  0.1569  0.1570  0.3143  1
  O  O16  4  0.1701  0.1949  0.9636  1
  O  O17  4  0.1778  0.5309  0.4784  1
  O  O18  4  0.1930  0.7488  0.6663  1
  O  O19  4  0.2483  0.6328  0.2460  1
  O  O20  4  0.2985  0.7486  0.8255  1
  O  O21  4  0.3157  0.5378  0.0027  1
  O  O22  4  0.3493  0.1609  0.1932  1
  O  O23  4  0.3676  0.6511  0.5602  1
  O  O24  4  0.3975  0.6790  0.0599  1
  O  O25  4  0.4035  0.0998  0.6302  1
  O  O26  4  0.4107  0.2266  0.8108  1
  O  O27  4  0.4399  0.6147  0.4140  1
  O  O28  4  0.4862  0.0381  0.6680  1
]