data_[Ti12Ga4H4]
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 [Cmmm]
_cell_length_a [5.8616]
_cell_length_b [11.7956]
_cell_length_c [3.8650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3GaH]
_chemical_formula_sum '[Ti12 Ga4 H4]'
_cell_volume [267.2346]
_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  0.0000  0.1241  0.0000  1.0
  Ti  Ti1  4  0.2361  0.5000  0.5000  1.0
  Ti  Ti2  4  0.2500  0.2500  0.5000  1.0
  Ga  Ga3  4  0.0000  0.3694  0.0000  1.0
  H  H4  4  0.0000  0.1280  0.5000  1.0
]