data_[Be51Re3Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2668]
_cell_length_b [7.2668]
_cell_length_c [10.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Be17ReMo]
_chemical_formula_sum '[Be51 Re3 Mo3]'
_cell_volume [482.5454]
_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  0.0322  0.3635  0.6668  1
  Be  Be1  9  0.0049  0.5025  0.1525  1
  Be  Be2  9  0.1678  0.3355  0.8340  1
  Be  Be3  9  0.1722  0.3445  0.1798  1
  Be  Be4  3  0.0000  0.0000  0.0995  1
  Be  Be5  3  0.0000  0.0000  0.8982  1
  Re  Re6  3  0.0000  0.0000  0.6632  1
  Mo  Mo7  3  0.0000  0.0000  0.3392  1
]