data_[Zr12Zn8]
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 [P4_2/mnm]
_cell_length_a [7.6831]
_cell_length_b [7.6831]
_cell_length_c [6.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Zr3Zn2]
_chemical_formula_sum '[Zr12 Zn8]'
_cell_volume [397.5103]
_cell_formula_units_Z [4]
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  4  0.0000  0.5000  0.2500  1.0
  Zr  Zr1  4  0.1557  0.1557  0.0000  1.0
  Zr  Zr2  4  0.2010  0.2010  0.5000  1.0
  Zn  Zn3  8  0.1199  0.8801  0.2981  1.0
]