data_[Sc2Al22Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2094]
_cell_length_b [12.7033]
_cell_length_c [6.9814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScAl11Os]
_chemical_formula_sum '[Sc2 Al22 Os2]'
_cell_volume [431.3836]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Al  Al1  8  0.1041  0.6057  0.2164  1
  Al  Al2  8  0.1853  0.1719  0.3567  1
  Al  Al3  4  0.2500  0.2500  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.5000  1
  Os  Os5  2  0.0000  0.5000  0.5000  1
]