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 [Cm]
_cell_length_a [12.5842]
_cell_length_b [3.4861]
_cell_length_c [8.1940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y2Zr]
_chemical_formula_sum '[Y8 Zr4]'
_cell_volume [349.6221]
_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  2  0.0034  0.0000  0.9932  1.0
  Y  Y1  2  0.1607  0.5000  0.3368  1.0
  Y  Y2  2  0.3360  0.0000  0.6700  1.0
  Y  Y3  2  0.3874  0.0000  0.2781  1.0
  Zr  Zr4  2  0.0646  0.0000  0.6249  1.0
  Zr  Zr5  2  0.2145  0.5000  0.9303  1.0
]