data_[Cr42Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0378]
_cell_length_b [8.0378]
_cell_length_c [9.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cr7Fe]
_chemical_formula_sum '[Cr42 Fe6]'
_cell_volume [550.7061]
_cell_formula_units_Z [6]
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
[
  Cr  Cr0  18  0.0013  0.5006  0.3739  1
  Cr  Cr1  18  0.0023  0.5012  0.1252  1
  Cr  Cr2  6  0.0000  0.0000  0.3738  1
  Fe  Fe3  6  0.0000  0.0000  0.1259  1
]