data_[Y12Th8Zr4]
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
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.3270]
_cell_length_b [3.4193]
_cell_length_c [9.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Th2Zr]
_chemical_formula_sum '[Y12 Th8 Zr4]'
_cell_volume [739.7032]
_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
[
  Y  Y0  4  0.0580  0.0000  0.7865  1
  Y  Y1  4  0.0712  0.5000  0.4650  1
  Y  Y2  4  0.1874  0.5000  0.0290  1
  Th  Th3  4  0.0653  0.5000  0.1239  1
  Th  Th4  4  0.1948  0.0000  0.6920  1
  Zr  Zr5  4  0.1888  0.0000  0.3694  1
]