data_[Li4Th12Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2333]
_cell_length_b [4.4520]
_cell_length_c [14.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(ThGa)3]
_chemical_formula_sum '[Li4 Th12 Ga12]'
_cell_volume [678.1475]
_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
[
  Li  Li0  4  0.2441  0.0000  0.4085  1
  Th  Th1  4  0.0274  0.5000  0.3777  1
  Th  Th2  4  0.1077  0.5000  0.9224  1
  Th  Th3  4  0.2459  0.5000  0.2219  1
  Ga  Ga4  4  0.0430  0.0000  0.2330  1
  Ga  Ga5  4  0.1076  0.0000  0.0741  1
  Ga  Ga6  4  0.1256  0.0000  0.5482  1
]