data_[Cr18Fe18Mo18]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7616]
_cell_length_b [4.7616]
_cell_length_c [34.6489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrFeMo]
_chemical_formula_sum '[Cr18 Fe18 Mo18]'
_cell_volume [680.3467]
_cell_formula_units_Z [18]
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  9  0.0000  0.5000  0.0000  1.0
  Cr  Cr1  6  0.0000  0.0000  0.3923  1.0
  Cr  Cr2  3  -0.0000  -0.0000  0.5000  1.0
  Fe  Fe3  18  0.0127  0.5063  0.7786  1.0
  Mo  Mo4  6  0.0000  0.0000  0.0430  1.0
  Mo  Mo5  6  0.0000  0.0000  0.1816  1.0
  Mo  Mo6  6  0.0000  0.0000  0.2611  1.0
]