data_[Be27Al6Cr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3536]
_cell_length_b [4.3536]
_cell_length_c [20.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be9Al2Cr]
_chemical_formula_sum '[Be27 Al6 Cr3]'
_cell_volume [339.6914]
_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  0.0005  0.5003  0.0800  1.0
  Be  Be1  6  0.0000  0.0000  0.3321  1.0
  Be  Be2  3  -0.0000  -0.0000  0.5000  1.0
  Al  Al3  6  0.0000  0.0000  0.1381  1.0
  Cr  Cr4  3  0.0000  0.0000  0.0000  1.0
]