data_[Ti6In2H2]
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 [Pm]
_cell_length_a [4.8599]
_cell_length_b [6.3958]
_cell_length_c [4.8802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti3InH]
_chemical_formula_sum '[Ti6 In2 H2]'
_cell_volume [150.3079]
_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
[
  Ti  Ti0  2  0.2720  0.2574  0.4567  1.0
  Ti  Ti1  2  0.7913  0.2621  0.9927  1.0
  Ti  Ti2  1  0.2940  0.5000  0.9927  1.0
  Ti  Ti3  1  0.7657  0.5000  0.4751  1.0
  In  In4  1  0.2864  0.0000  0.9614  1.0
  In  In5  1  0.7746  0.0000  0.4898  1.0
  H  H6  1  0.1473  0.5000  0.6153  1.0
  H  H7  1  0.6186  0.5000  0.8137  1.0
]