data_[Be22Mo6]
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 [Immm]
_cell_length_a [3.3839]
_cell_length_b [7.8364]
_cell_length_c [9.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be11Mo3]
_chemical_formula_sum '[Be22 Mo6]'
_cell_volume [264.7674]
_cell_formula_units_Z [2]
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  8  0.0000  0.2743  0.1355  1
  Be  Be1  8  0.0000  0.3699  0.3356  1
  Be  Be2  4  0.0000  0.2175  0.5000  1
  Be  Be3  2  0.0000  0.5000  0.0000  1
  Mo  Mo4  4  0.0000  0.0000  0.3156  1
  Mo  Mo5  2  0.0000  0.0000  0.0000  1
]