data_[Th4Ti4In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8355]
_cell_length_b [6.5690]
_cell_length_c [6.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThTiIn]
_chemical_formula_sum '[Th4 Ti4 In4]'
_cell_volume [298.1828]
_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
[
  Th  Th0  4  0.3129  0.6183  0.0486  1
  Ti  Ti1  4  0.0098  0.1376  0.2033  1
  In  In2  4  0.3121  0.1218  0.0226  1
]