data_[Gd3Be42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.7811]
_cell_length_b [6.7811]
_cell_length_c [11.8306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdBe14]
_chemical_formula_sum '[Gd3 Be42]'
_cell_volume [471.1272]
_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
[
  Gd  Gd0  3  -0.0000  -0.0000  0.5000  1
  Be  Be1  18  0.0000  0.3408  0.0000  1
  Be  Be2  18  0.1083  0.2167  0.1531  1
  Be  Be3  6  0.0000  0.0000  0.2866  1
]