data_[Y3Zr1]
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 [Pmm2]
_cell_length_a [3.5226]
_cell_length_b [5.5164]
_cell_length_c [6.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Y3Zr]
_chemical_formula_sum '[Y3 Zr1]'
_cell_volume [119.9565]
_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  0.0143  1.0
  Y  Y1  1  0.5000  0.0000  0.4927  1.0
  Y  Y2  1  0.5000  0.5000  0.8289  1.0
  Zr  Zr3  1  0.0000  0.5000  0.3306  1.0
]