data_[Sr6Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.5891]
_cell_length_b [3.7554]
_cell_length_c [8.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrSc]
_chemical_formula_sum '[Sr6 Sc6]'
_cell_volume [443.1855]
_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
[
  Sr  Sr0  2  0.2737  0.0000  0.0725  1
  Sr  Sr1  2  0.4590  0.5000  0.4387  1
  Sr  Sr2  2  0.4981  0.5000  0.9548  1
  Sc  Sc3  2  0.1433  0.5000  0.7140  1
  Sc  Sc4  2  0.1626  0.5000  0.3552  1
  Sc  Sc5  2  0.2967  0.0000  0.6315  1
]