data_[Y36Er18Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8343]
_cell_length_b [11.8343]
_cell_length_c [14.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y12Er6Tl]
_chemical_formula_sum '[Y36 Er18 Tl3]'
_cell_volume [1818.3345]
_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  18  0.0079  0.8281  0.8145  1
  Y  Y1  18  0.0462  0.1975  0.4148  1
  Er  Er2  18  0.0219  0.5920  0.6893  1
  Tl  Tl3  3  0.0000  0.0000  0.0000  1
]