data_[Y6Th26]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.1242]
_cell_length_b [11.8393]
_cell_length_c [12.3358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Y3Th13]
_chemical_formula_sum '[Y6 Th26]'
_cell_volume [1040.4682]
_cell_formula_units_Z [2]
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
[
  Y  Y0  4  0.2496  0.0000  0.0423  1
  Y  Y1  2  0.0000  0.0000  0.2951  1
  Th  Th2  8  0.2507  0.2496  0.2069  1
  Th  Th3  4  0.0000  0.2500  0.9575  1
  Th  Th4  4  0.2525  0.0000  0.5446  1
  Th  Th5  4  0.5000  0.2480  0.9567  1
  Th  Th6  2  0.0000  0.0000  0.7889  1
  Th  Th7  2  0.5000  0.0000  0.2986  1
  Th  Th8  2  0.5000  0.0000  0.7870  1
]