data_[Y18Tm6Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9422]
_cell_length_b [11.9422]
_cell_length_c [14.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y3TmSe6]
_chemical_formula_sum '[Y18 Tm6 Se36]'
_cell_volume [1764.6493]
_cell_formula_units_Z [6]
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  0.0531  0.7809  0.7013  1.0
  Tm  Tm1  3  0.0000  0.0000  0.0000  1.0
  Tm  Tm2  3  0.0000  0.0000  0.5000  1.0
  Se  Se3  18  0.0185  0.8089  0.8963  1.0
  Se  Se4  18  0.0323  0.8378  0.3769  1.0
]