data_[Zr6Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.2334]
_cell_length_b [15.4698]
_cell_length_c [5.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrSc]
_chemical_formula_sum '[Zr6 Sc6]'
_cell_volume [283.9115]
_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
[
  Zr  Zr0  4  0.0000  0.1671  0.9205  1.0
  Zr  Zr1  2  0.0000  0.5000  0.2417  1.0
  Sc  Sc2  4  0.0000  0.3342  0.5791  1.0
  Sc  Sc3  2  0.0000  0.0000  0.2489  1.0
]