data_[Y3Zr6Cu3]
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 [R3m]
_cell_length_a [3.3289]
_cell_length_b [3.3289]
_cell_length_c [28.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YZr2Cu]
_chemical_formula_sum '[Y3 Zr6 Cu3]'
_cell_volume [275.5023]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2405  1
  Zr  Zr1  3  0.0000  0.0000  0.0057  1
  Zr  Zr2  3  0.0000  0.0000  0.7581  1
  Cu  Cu3  3  0.0000  0.0000  0.4957  1
]