data_[Hf1Sc1Be10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.4816]
_cell_length_b [4.5188]
_cell_length_c [7.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [HfScBe10]
_chemical_formula_sum '[Hf1 Sc1 Be10]'
_cell_volume [123.3074]
_cell_formula_units_Z [1]
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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  1  0.0000  0.5000  0.5000  1
  Be  Be2  4  0.5000  0.2457  0.2460  1
  Be  Be3  2  0.0000  0.0000  0.3321  1
  Be  Be4  2  0.0000  0.5000  0.1675  1
  Be  Be5  1  0.5000  0.0000  0.5000  1
  Be  Be6  1  0.5000  0.5000  0.0000  1
]