data_[Sc4Ti3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9583]
_cell_length_b [6.0254]
_cell_length_c [6.1071]
_cell_angle_alpha [99.4361]
_cell_angle_beta [99.4846]
_cell_angle_gamma [99.3597]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc4Ti3O12]
_chemical_formula_sum '[Sc4 Ti3 O12]'
_cell_volume [209.2387]
_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
[
  Sc  Sc0  1  0.1516  0.6084  0.3279  1.0
  Sc  Sc1  1  0.3100  0.1361  0.6129  1.0
  Sc  Sc2  1  0.6135  0.3098  0.1324  1.0
  Sc  Sc3  1  0.7011  0.8675  0.3848  1.0
  Ti  Ti4  1  0.3652  0.7108  0.8641  1.0
  Ti  Ti5  1  0.8482  0.3901  0.6656  1.0
  Ti  Ti6  1  0.9902  0.0052  0.0067  1.0
  O  O7  1  0.0391  0.6804  0.8909  1.0
  O  O8  1  0.0768  0.9376  0.3136  1.0
  O  O9  1  0.1869  0.4366  0.6104  1.0
  O  O10  1  0.3130  0.0574  0.9421  1.0
  O  O11  1  0.4193  0.5915  0.1525  1.0
  O  O12  1  0.4297  0.8133  0.5905  1.0
  O  O13  1  0.5781  0.1774  0.4166  1.0
  O  O14  1  0.6021  0.4129  0.8174  1.0
  O  O15  1  0.6786  0.9062  0.0316  1.0
  O  O16  1  0.8171  0.5695  0.4294  1.0
  O  O17  1  0.9127  0.0837  0.6900  1.0
  O  O18  1  0.9670  0.3055  0.1206  1.0
]