data_[Be20O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4144]
_cell_length_b [18.6411]
_cell_length_c [18.6411]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be20 O20]'
_cell_volume [2231.2438]
_cell_formula_units_Z [20]
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
[
  Be  Be0  1  0.0364  0.5435  0.8799  1
  Be  Be1  1  0.0599  0.4643  0.1399  1
  Be  Be2  1  0.1350  0.3816  0.0181  1
  Be  Be3  1  0.1607  0.3283  0.8381  1
  Be  Be4  1  0.1933  0.4641  0.9572  1
  Be  Be5  1  0.2830  0.4435  0.8299  1
  Be  Be6  1  0.3011  0.5872  0.1074  1
  Be  Be7  1  0.3785  0.5662  0.9144  1
  Be  Be8  1  0.4165  0.4641  0.1000  1
  Be  Be9  1  0.5072  0.6839  0.0590  1
  Be  Be10  1  0.5265  0.6381  0.1732  1
  Be  Be11  1  0.5404  0.4429  0.9514  1
  Be  Be12  1  0.7108  0.6509  0.9713  1
  Be  Be13  1  0.7394  0.3758  0.0113  1
  Be  Be14  1  0.7757  0.6552  0.1070  1
  Be  Be15  1  0.8317  0.5214  0.9502  1
  Be  Be16  1  0.8460  0.6149  0.2121  1
  Be  Be17  1  0.8505  0.2751  0.8730  1
  Be  Be18  1  0.8822  0.3929  0.8603  1
  Be  Be19  1  0.9591  0.5194  0.0749  1
  O  O20  1  0.0215  0.4689  0.9010  1
  O  O21  1  0.1568  0.5311  0.0514  1
  O  O22  1  0.1990  0.3668  0.9354  1
  O  O23  1  0.2304  0.5368  0.8461  1
  O  O24  1  0.2394  0.4181  0.1040  1
  O  O25  1  0.2605  0.3539  0.7853  1
  O  O26  1  0.3831  0.4871  0.9284  1
  O  O27  1  0.4073  0.6654  0.1201  1
  O  O28  1  0.4247  0.5611  0.1607  1
  O  O29  1  0.4962  0.6417  0.9623  1
  O  O30  1  0.5573  0.4267  0.0272  1
  O  O31  1  0.7104  0.4368  0.9024  1
  O  O32  1  0.7135  0.7074  0.0703  1
  O  O33  1  0.7238  0.6693  0.1991  1
  O  O34  1  0.7634  0.2864  0.9451  1
  O  O35  1  0.8217  0.5643  0.0491  1
  O  O36  1  0.8566  0.5896  0.9175  1
  O  O37  1  0.9327  0.4213  0.0561  1
  O  O38  1  0.9476  0.3021  0.8213  1
  O  O39  1  0.9794  0.5522  0.1884  1
]