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 [Cmcm]
_cell_length_a [5.5570]
_cell_length_b [8.7278]
_cell_length_c [5.5448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti3GaH]
_chemical_formula_sum '[Ti12 Ga4 H4]'
_cell_volume [268.9243]
_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  8  0.2435  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.2448  0.7500  1
  Ga  Ga2  4  0.0000  0.2434  0.2500  1
  H  H3  4  0.0000  0.4585  0.7500  1
]