data_[Li4Ti1Ga5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9470]
_cell_length_b [2.9470]
_cell_length_c [17.8122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li4TiGa5]
_chemical_formula_sum '[Li4 Ti1 Ga5]'
_cell_volume [154.6901]
_cell_formula_units_Z [1]
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
[
  Li  Li0  2  0.0000  0.0000  0.1984  1.0
  Li  Li1  2  0.0000  0.0000  0.3955  1.0
  Ti  Ti2  1  0.0000  0.0000  0.0000  1.0
  Ga  Ga3  2  0.5000  0.5000  0.1023  1.0
  Ga  Ga4  2  0.5000  0.5000  0.2949  1.0
  Ga  Ga5  1  0.5000  0.5000  0.5000  1.0
]