data_[La8H2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2132]
_cell_length_b [4.1341]
_cell_length_c [9.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4HI5]
_chemical_formula_sum '[La8 H2 I10]'
_cell_volume [712.0273]
_cell_formula_units_Z [2]
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  4  0.0019  0.0000  0.7918  1.0
  La  La1  4  0.1373  0.5000  0.0696  1.0
  H  H2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.1673  0.0000  0.3471  1.0
  I  I4  4  0.1760  0.0000  0.8226  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]