data_[Ce3Th1Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3428]
_cell_length_b [6.4076]
_cell_length_c [6.4606]
_cell_angle_alpha [90.4129]
_cell_angle_beta [94.2067]
_cell_angle_gamma [94.6509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce3ThSc6]
_chemical_formula_sum '[Ce3 Th1 Sc6]'
_cell_volume [260.9814]
_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
[
  Ce  Ce0  1  0.3489  0.4560  0.4435  1
  Ce  Ce1  1  0.7124  0.7010  0.5719  1
  Ce  Ce2  1  0.8194  0.9244  0.9217  1
  Th  Th3  1  0.2160  0.0737  0.2008  1
  Sc  Sc4  1  0.0432  0.3539  0.7529  1
  Sc  Sc5  1  0.2226  0.8853  0.6606  1
  Sc  Sc6  1  0.4299  0.6622  0.0392  1
  Sc  Sc7  1  0.5469  0.2489  0.8494  1
  Sc  Sc8  1  0.7290  0.1438  0.3835  1
  Sc  Sc9  1  0.9318  0.5508  0.1764  1
]