data_[Be8Cr1Fe3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1675]
_cell_length_b [4.1675]
_cell_length_c [6.8012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Be8CrFe3]
_chemical_formula_sum '[Be8 Cr1 Fe3]'
_cell_volume [102.2962]
_cell_formula_units_Z [1]
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  3  0.1629  0.3258  0.2485  1
  Be  Be1  3  0.5033  0.0067  0.7514  1
  Be  Be2  1  0.3333  0.6667  0.0016  1
  Be  Be3  1  0.3333  0.6667  0.4993  1
  Cr  Cr4  1  0.0000  0.0000  0.5604  1
  Fe  Fe5  1  0.0000  0.0000  0.9341  1
  Fe  Fe6  1  0.6667  0.3333  0.0615  1
  Fe  Fe7  1  0.6667  0.3333  0.4436  1
]