data_[Th1Zr2Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2711]
_cell_length_b [7.8119]
_cell_length_c [8.0549]
_cell_angle_alpha [115.3151]
_cell_angle_beta [101.0806]
_cell_angle_gamma [98.0826]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Th(ZrSc2)2]
_chemical_formula_sum '[Th1 Zr2 Sc4]'
_cell_volume [176.7481]
_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
[
  Th  Th0  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.2137  0.5591  0.8697  1
  Sc  Sc2  2  0.3222  0.6954  0.5656  1
  Sc  Sc3  2  0.3824  0.1487  0.6973  1
]