data_[Ta9Ti3Be24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5910]
_cell_length_b [4.5910]
_cell_length_c [22.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta3TiBe8]
_chemical_formula_sum '[Ta9 Ti3 Be24]'
_cell_volume [410.7324]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.0016  1
  Ta  Ta1  3  0.0000  0.0000  0.4981  1
  Ta  Ta2  3  0.0000  0.0000  0.6247  1
  Ti  Ti3  3  0.0000  0.0000  0.1260  1
  Be  Be4  9  0.0024  0.5012  0.5633  1
  Be  Be5  9  0.1675  0.3350  0.3948  1
  Be  Be6  3  0.0000  0.0000  0.3126  1
  Be  Be7  3  0.0000  0.0000  0.8127  1
]