data_[Ti6Ga2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5661]
_cell_length_b [5.3219]
_cell_length_c [5.7049]
_cell_angle_alpha [80.4331]
_cell_angle_beta [89.5678]
_cell_angle_gamma [89.9583]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3GaH]
_chemical_formula_sum '[Ti6 Ga2 H2]'
_cell_volume [136.6994]
_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  0.2562  0.1540  0.5550  1.0
  Ti  Ti1  2  0.2599  0.6286  0.2468  1.0
  Ti  Ti2  2  0.2678  0.1626  0.0637  1.0
  Ga  Ga3  2  0.2436  0.6483  0.7319  1.0
  H  H4  2  0.0013  0.1053  0.8244  1.0
]