data_[Y6Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3576]
_cell_length_b [3.4894]
_cell_length_c [8.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YSc]
_chemical_formula_sum '[Y6 Sc6]'
_cell_volume [341.1434]
_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
[
  Y  Y0  2  0.0472  0.0000  0.6101  1.0
  Y  Y1  2  0.1734  0.5000  0.3343  1.0
  Y  Y2  2  0.2224  0.5000  0.9451  1.0
  Sc  Sc3  2  0.3341  0.0000  0.6717  1.0
  Sc  Sc4  2  0.3938  0.0000  0.2719  1.0
  Sc  Sc5  2  0.4957  0.5000  0.0003  1.0
]