data_[Zr26Sc6]
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 [Amm2]
_cell_length_a [9.0198]
_cell_length_b [9.1355]
_cell_length_c [9.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Zr13Sc3]
_chemical_formula_sum '[Zr26 Sc6]'
_cell_volume [751.2387]
_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
[
  Zr  Zr0  8  0.2510  0.2488  0.7507  1.0
  Zr  Zr1  4  0.0000  0.2454  0.4988  1.0
  Zr  Zr2  4  0.2513  0.0000  0.4997  1.0
  Zr  Zr3  4  0.5000  0.2485  0.0007  1.0
  Zr  Zr4  2  0.0000  0.0000  0.7475  1.0
  Zr  Zr5  2  0.5000  0.0000  0.2493  1.0
  Zr  Zr6  2  0.5000  0.0000  0.7512  1.0
  Sc  Sc7  4  0.2509  0.0000  0.9991  1.0
  Sc  Sc8  2  0.0000  0.0000  0.2527  1.0
]