data_[La6B18H72]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.1705]
_cell_length_b [8.1705]
_cell_length_c [20.1587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La(BH4)3]
_chemical_formula_sum '[La6 B18 H72]'
_cell_volume [1165.4396]
_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  0.0000  -0.0000  0.5000  1
  B  B1  18  0.0000  0.4927  0.2500  1
  H  H2  36  0.0011  0.8056  0.0920  1
  H  H3  36  0.0154  0.5890  0.2009  1
]