data_[Y1Zr2Cu1]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2978]
_cell_length_b [3.2978]
_cell_length_c [8.1536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [YZr2Cu]
_chemical_formula_sum '[Y1 Zr2 Cu1]'
_cell_volume [88.6719]
_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  0.5000  0.5000  0.7166  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0257  1.0
  Zr  Zr2  1  0.5000  0.5000  0.2821  1.0
  Cu  Cu3  1  0.0000  0.0000  0.4756  1.0
]