data_[Cr12Mo4]
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 [Cmcm]
_cell_length_a [5.8978]
_cell_length_b [8.3241]
_cell_length_c [4.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cr3Mo]
_chemical_formula_sum '[Cr12 Mo4]'
_cell_volume [204.5475]
_cell_formula_units_Z [4]
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  8  0.2449  0.1238  0.7500  1.0
  Cr  Cr1  4  0.0000  0.1204  0.2500  1.0
  Mo  Mo2  4  0.0000  0.3711  0.7500  1.0
]