data_[Ti12In4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [4.8252]
_cell_length_b [9.8196]
_cell_length_c [6.3079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ti3InH]
_chemical_formula_sum '[Ti12 In4 H4]'
_cell_volume [298.8764]
_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
[
  Ti  Ti0  4  0.2500  0.0919  0.6241  1.0
  Ti  Ti1  4  0.2500  0.0925  0.1737  1.0
  Ti  Ti2  4  0.2500  0.3611  0.3913  1.0
  In  In3  4  0.2500  0.3272  0.9000  1.0
  H  H4  4  0.0000  0.0000  0.9908  1.0
]