data_[Mn6Be48Fe3]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2561]
_cell_length_b [7.2561]
_cell_length_c [10.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn2Be16Fe]
_chemical_formula_sum '[Mn6 Be48 Fe3]'
_cell_volume [483.8292]
_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  3  0.0000  0.0000  0.3405  1
  Mn  Mn1  3  0.0000  0.0000  0.6637  1
  Be  Be2  18  0.0321  0.3650  0.6648  1
  Be  Be3  9  0.0055  0.5027  0.4996  1
  Be  Be4  9  0.1671  0.3341  0.4858  1
  Be  Be5  9  0.1728  0.3456  0.1764  1
  Be  Be6  3  0.0000  0.0000  0.1107  1
  Fe  Fe7  3  0.0000  0.0000  0.9106  1
]