data_[Mn6Be45Nb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5222]
_cell_length_b [7.5222]
_cell_length_c [10.7443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn2Be15Nb2]
_chemical_formula_sum '[Mn6 Be45 Nb6]'
_cell_volume [526.4966]
_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
[
  Mn  Mn0  6  0.0000  0.0000  0.0981  1.0
  Be  Be1  18  0.0000  0.2892  0.0000  1.0
  Be  Be2  18  0.0014  0.5007  0.1549  1.0
  Be  Be3  9  0.0000  0.5000  0.5000  1.0
  Nb  Nb4  6  0.0000  0.0000  0.3483  1.0
]