data_[Zr18Sc8Zn22]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.2519]
_cell_length_b [20.6030]
_cell_length_c [3.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr9Sc4Zn11]
_chemical_formula_sum '[Zr18 Sc8 Zn22]'
_cell_volume [919.8791]
_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  0.1104  0.0935  0.5000  1
  Zr  Zr1  8  0.1156  0.2686  0.5000  1
  Zr  Zr2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  8  0.1679  0.4167  0.5000  1
  Zn  Zn4  8  0.2297  0.1811  0.0000  1
  Zn  Zn5  4  0.0000  0.1837  0.0000  1
  Zn  Zn6  4  0.0000  0.3729  0.0000  1
  Zn  Zn7  4  0.2099  0.0000  0.0000  1
  Zn  Zn8  2  0.0000  0.0000  0.0000  1
]