data_[Ho3Ti3Be51]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5294]
_cell_length_b [7.5294]
_cell_length_c [10.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoTiBe17]
_chemical_formula_sum '[Ho3 Ti3 Be51]'
_cell_volume [538.8776]
_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
[
  Ho  Ho0  3  0.0000  0.0000  0.3392  1
  Ti  Ti1  3  0.0000  0.0000  0.6658  1
  Be  Be2  18  0.0477  0.3775  0.6669  1
  Be  Be3  9  0.0025  0.5012  0.4988  1
  Be  Be4  9  0.1688  0.8312  0.1765  1
  Be  Be5  9  0.1691  0.3382  0.4915  1
  Be  Be6  3  0.0000  0.0000  0.0934  1
  Be  Be7  3  0.0000  0.0000  0.8996  1
]