data_[Y3Th18Bi24]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6273]
_cell_length_b [9.6273]
_cell_length_c [19.4265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(Th3Bi4)2]
_chemical_formula_sum '[Y3 Th18 Bi24]'
_cell_volume [1559.3019]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Th  Th1  18  0.0007  0.3845  0.9233  1
  Bi  Bi2  18  0.0043  0.2746  0.0908  1
  Bi  Bi3  6  0.0000  0.0000  0.3312  1
]