data_[Zr6Ti3Be27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6412]
_cell_length_b [4.6412]
_cell_length_c [21.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2TiBe9]
_chemical_formula_sum '[Zr6 Ti3 Be27]'
_cell_volume [408.3698]
_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
[
  Zr  Zr0  6  0.0000  0.0000  0.1392  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Be  Be2  18  0.0007  0.5004  0.9223  1
  Be  Be3  6  0.0000  0.0000  0.3338  1
  Be  Be4  3  -0.0000  -0.0000  0.5000  1
]