data_[Y24Tm4Th12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9323]
_cell_length_b [18.8080]
_cell_length_c [6.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y6TmTh3]
_chemical_formula_sum '[Y24 Tm4 Th12]'
_cell_volume [1313.2164]
_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  8  0.1663  0.4590  0.5566  1
  Y  Y1  8  0.2396  0.2930  0.3778  1
  Y  Y2  4  0.0000  0.0379  0.8724  1
  Y  Y3  4  0.0000  0.2617  0.6348  1
  Tm  Tm4  4  0.0000  0.1959  0.1272  1
  Th  Th5  8  0.1734  0.1151  0.4662  1
  Th  Th6  4  0.0000  0.3808  0.0496  1
]