data_[Tm96In24H40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.3634]
_cell_length_b [15.3634]
_cell_length_c [15.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tm12In3H5]
_chemical_formula_sum '[Tm96 In24 H40]'
_cell_volume [3626.2774]
_cell_formula_units_Z [8]
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
[
  Tm  Tm0  96  0.0425  0.0538  0.6501  1
  In  In1  24  0.0000  0.2500  0.1250  1
  H  H2  24  0.0000  0.2500  0.3750  1
  H  H3  16  0.0000  0.0000  0.0000  1
]