data_[Ta4Be12B48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.3166]
_cell_length_b [10.2190]
_cell_length_c [7.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ta(BeB4)3]
_chemical_formula_sum '[Ta4 Be12 B48]'
_cell_volume [512.1417]
_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
[
  Ta  Ta0  4  0.0770  0.0352  0.0046  1
  Be  Be1  4  0.2700  0.4642  0.1640  1
  Be  Be2  4  0.3550  0.2348  0.1504  1
  Be  Be3  4  0.4730  0.2538  0.8394  1
  B  B4  4  0.0224  0.4296  0.4717  1
  B  B5  4  0.0353  0.1176  0.7034  1
  B  B6  4  0.0668  0.3987  0.7191  1
  B  B7  4  0.1856  0.1769  0.2791  1
  B  B8  4  0.1870  0.2397  0.8337  1
  B  B9  4  0.2039  0.4813  0.3929  1
  B  B10  4  0.2863  0.3230  0.3884  1
  B  B11  4  0.2933  0.1054  0.7362  1
  B  B12  4  0.3351  0.3702  0.9525  1
  B  B13  4  0.3379  0.1463  0.5239  1
  B  B14  4  0.3764  0.0608  0.3162  1
  B  B15  4  0.4950  0.2719  0.5870  1
]