data_[Sc6Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.7794]
_cell_length_b [14.3474]
_cell_length_c [3.3076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ScMo]
_chemical_formula_sum '[Sc6 Mo6]'
_cell_volume [226.8070]
_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
[
  Sc  Sc0  4  0.0000  0.1816  0.5000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Mo  Mo2  4  0.0000  0.3596  0.0000  1
  Mo  Mo3  2  0.0000  0.5000  0.5000  1
]