data_[Be21Mo18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6040]
_cell_length_b [4.6040]
_cell_length_c [24.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be7Mo6]
_chemical_formula_sum '[Be21 Mo18]'
_cell_volume [458.2448]
_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  0.0046  0.5023  0.9086  1.0
  Be  Be1  3  -0.0000  -0.0000  0.5000  1.0
  Mo  Mo2  6  0.0000  0.0000  0.0489  1.0
  Mo  Mo3  6  0.0000  0.0000  0.1487  1.0
  Mo  Mo4  6  0.0000  0.0000  0.3339  1.0
]