data_[Zr3Zn2Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5158]
_cell_length_b [4.5158]
_cell_length_c [8.2301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr3(ZnCu2)2]
_chemical_formula_sum '[Zr3 Zn2 Cu4]'
_cell_volume [145.3491]
_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
[
  Zr  Zr0  2  0.3333  0.6667  0.4008  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  2  0.3333  0.6667  0.7698  1.0
  Cu  Cu3  2  0.0000  0.0000  0.3450  1.0
  Cu  Cu4  2  0.3333  0.6667  0.0746  1.0
]