data_[Y8Zr4]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2197]
_cell_length_b [6.2197]
_cell_length_c [10.5952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y2Zr]
_chemical_formula_sum '[Y8 Zr4]'
_cell_volume [354.9608]
_cell_formula_units_Z [4]
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  6  0.1730  0.3459  0.7500  1
  Y  Y1  2  0.0000  0.0000  0.0000  1
  Zr  Zr2  4  0.3333  0.6667  0.0312  1
]