data_[Cr42Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1932]
_cell_length_b [8.1932]
_cell_length_c [10.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cr7Mo]
_chemical_formula_sum '[Cr42 Mo6]'
_cell_volume [585.5276]
_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  0.0033  0.5016  0.8734  1.0
  Cr  Cr1  18  0.0043  0.5022  0.6240  1.0
  Cr  Cr2  6  0.0000  0.0000  0.1217  1.0
  Mo  Mo3  6  0.0000  0.0000  0.3712  1.0
]