data_[Zr6Zn6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5209]
_cell_length_b [3.1426]
_cell_length_c [6.5538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrZn]
_chemical_formula_sum '[Zr6 Zn6]'
_cell_volume [227.9384]
_cell_formula_units_Z [6]
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  0.2955  0.0000  0.6068  1.0
  Zr  Zr1  2  0.3127  0.0000  0.1188  1.0
  Zr  Zr2  2  0.4937  0.5000  0.4610  1.0
  Zn  Zn3  2  0.1238  0.5000  0.2312  1.0
  Zn  Zn4  2  0.1330  0.5000  0.8151  1.0
  Zn  Zn5  2  0.4746  0.5000  0.9338  1.0
]