data_[Y1Zr3Zn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.3353]
_cell_length_b [5.3353]
_cell_length_c [8.5324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YZr3Zn8]
_chemical_formula_sum '[Y1 Zr3 Zn8]'
_cell_volume [210.3383]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5666  1
  Zr  Zr1  1  0.0000  0.0000  0.9446  1
  Zr  Zr2  1  0.6667  0.3333  0.0653  1
  Zr  Zr3  1  0.6667  0.3333  0.4231  1
  Zn  Zn4  3  0.1630  0.3260  0.2465  1
  Zn  Zn5  3  0.5058  0.0116  0.7546  1
  Zn  Zn6  1  0.3333  0.6667  0.4979  1
  Zn  Zn7  1  0.3333  0.6667  0.9992  1
]