data_[La4H12Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9572]
_cell_length_b [3.9572]
_cell_length_c [15.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LaH3Ir]
_chemical_formula_sum '[La4 H12 Ir4]'
_cell_volume [243.9884]
_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  0.0000  1
  La  La1  2  0.0000  0.5000  0.2500  1
  H  H2  8  0.0000  0.3982  0.1039  1
  H  H3  4  0.0000  0.0000  0.3520  1
  Ir  Ir4  4  0.0000  0.5000  0.6474  1
]