data_[Y6Zr6]
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 [Cm]
_cell_length_a [12.5196]
_cell_length_b [3.4096]
_cell_length_c [7.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YZr]
_chemical_formula_sum '[Y6 Zr6]'
_cell_volume [329.5018]
_cell_formula_units_Z [6]
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  2  0.0068  0.0000  0.9997  1.0
  Y  Y1  2  0.3307  0.0000  0.6646  1.0
  Y  Y2  2  0.3847  0.0000  0.2804  1.0
  Zr  Zr3  2  0.0677  0.0000  0.6132  1.0
  Zr  Zr4  2  0.1604  0.5000  0.3322  1.0
  Zr  Zr5  2  0.2163  0.5000  0.9432  1.0
]