data_[La6B18F72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3c1]
_cell_length_a [11.1707]
_cell_length_b [11.1707]
_cell_length_c [11.3497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [LaB3F12]
_chemical_formula_sum '[La6 B18 F72]'
_cell_volume [1226.5382]
_cell_formula_units_Z [6]
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
[
  La  La0  6  0.3334  0.0106  0.7502  1
  B  B1  6  0.0164  0.3052  0.0931  1
  B  B2  6  0.3780  0.0285  0.4071  1
  B  B3  2  0.0000  0.0000  0.3525  1
  B  B4  2  0.3333  0.6667  0.8003  1
  B  B5  2  0.6667  0.3333  0.6475  1
  F  F6  6  0.0149  0.4192  0.1378  1
  F  F7  6  0.0226  0.3117  0.9671  1
  F  F8  6  0.0855  0.3481  0.3622  1
  F  F9  6  0.1215  0.0058  0.8047  1
  F  F10  6  0.1365  0.3006  0.1324  1
  F  F11  6  0.2132  0.5465  0.7536  1
  F  F12  6  0.2828  0.1027  0.1285  1
  F  F13  6  0.3775  0.0217  0.5329  1
  F  F14  6  0.3838  0.1534  0.3716  1
  F  F15  6  0.5028  0.0333  0.3678  1
  F  F16  6  0.5452  0.2177  0.6953  1
  F  F17  2  0.0000  0.0000  0.4724  1
  F  F18  2  0.3333  0.6667  0.4205  1
  F  F19  2  0.6667  0.3333  0.5277  1
]