data_[Cr4Re4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1424]
_cell_length_b [4.3279]
_cell_length_c [5.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrReMo]
_chemical_formula_sum '[Cr4 Re4 Mo4]'
_cell_volume [171.9843]
_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  2  0.0015  0.5000  0.1128  1.0
  Cr  Cr1  2  0.1522  0.0000  0.4262  1.0
  Re  Re2  2  0.1654  0.0000  0.9345  1.0
  Re  Re3  2  0.3266  0.5000  0.7704  1.0
  Mo  Mo4  2  0.3273  0.5000  0.2699  1.0
  Mo  Mo5  2  0.4878  0.0000  0.6047  1.0
]