data_[Cr6Mo42]
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 [8.8697]
_cell_length_b [8.8697]
_cell_length_c [10.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrMo7]
_chemical_formula_sum '[Cr6 Mo42]'
_cell_volume [742.2564]
_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  6  0.0000  0.0000  0.3760  1.0
  Mo  Mo1  18  0.0030  0.5015  0.3743  1.0
  Mo  Mo2  18  0.0036  0.5018  0.1246  1.0
  Mo  Mo3  6  0.0000  0.0000  0.1272  1.0
]