data_[Th4Zr8Sc12]
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 [Cmcm]
_cell_length_a [3.3206]
_cell_length_b [17.1643]
_cell_length_c [10.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThZr2Sc3]
_chemical_formula_sum '[Th4 Zr8 Sc12]'
_cell_volume [607.2666]
_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  0.0000  0.2144  0.2500  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Zr  Zr2  4  0.0000  0.4449  0.7500  1
  Sc  Sc3  8  0.0000  0.3389  0.0089  1
  Sc  Sc4  4  0.0000  0.1029  0.7500  1
]