data_[Ho18Ti6Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6243]
_cell_length_b [11.6243]
_cell_length_c [13.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho3TiSe6]
_chemical_formula_sum '[Ho18 Ti6 Se36]'
_cell_volume [1631.8287]
_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
[
  Ho  Ho0  18  0.0548  0.2735  0.6998  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Ti  Ti2  3  0.0000  0.0000  0.5000  1
  Se  Se3  18  0.0173  0.1994  0.8965  1
  Se  Se4  18  0.0333  0.1920  0.3860  1
]