data_[Be27Nb6Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5145]
_cell_length_b [4.5145]
_cell_length_c [21.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be9Nb2Mo]
_chemical_formula_sum '[Be27 Nb6 Mo3]'
_cell_volume [370.7415]
_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
[
  Be  Be0  18  0.0043  0.5021  0.9200  1.0
  Be  Be1  6  0.0000  0.0000  0.3342  1.0
  Be  Be2  3  -0.0000  -0.0000  0.5000  1.0
  Nb  Nb3  6  0.0000  0.0000  0.1405  1.0
  Mo  Mo4  3  0.0000  0.0000  0.0000  1.0
]