data_[Zr9Sc3Zn24]
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 [R3m]
_cell_length_a [5.2536]
_cell_length_b [5.2536]
_cell_length_c [25.6401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr3ScZn8]
_chemical_formula_sum '[Zr9 Sc3 Zn24]'
_cell_volume [612.8653]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5007  1.0
  Zr  Zr1  3  0.0000  0.0000  0.6252  1.0
  Zr  Zr2  3  0.0000  0.0000  0.9993  1.0
  Sc  Sc3  3  0.0000  0.0000  0.1247  1.0
  Zn  Zn4  9  0.0003  0.5001  0.0625  1.0
  Zn  Zn5  9  0.0004  0.5002  0.5625  1.0
  Zn  Zn6  3  0.0000  0.0000  0.3124  1.0
  Zn  Zn7  3  0.0000  0.0000  0.8127  1.0
]