data_[Y2Zr1Si1]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6388]
_cell_length_b [3.6388]
_cell_length_c [7.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Y2ZrSi]
_chemical_formula_sum '[Y2 Zr1 Si1]'
_cell_volume [100.3324]
_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  0.9425  1
  Y  Y1  1  0.5000  0.5000  0.2910  1
  Zr  Zr2  1  0.0000  0.0000  0.5594  1
  Si  Si3  1  0.5000  0.5000  0.7071  1
]