data_[La4B4H4]
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 [Amm2]
_cell_length_a [3.3177]
_cell_length_b [3.8723]
_cell_length_c [13.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaBH]
_chemical_formula_sum '[La4 B4 H4]'
_cell_volume [177.7305]
_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
[
  La  La0  2  0.0000  0.0000  0.7964  1
  La  La1  2  0.5000  0.0000  0.5499  1
  B  B2  2  0.0000  0.0000  0.1527  1
  B  B3  2  0.5000  0.0000  0.1999  1
  H  H4  2  0.0000  0.0000  0.0582  1
  H  H5  2  0.5000  0.0000  0.9328  1
]