data_[Zr4Ti2Zn16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6400]
_cell_length_b [5.6408]
_cell_length_c [13.8538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2TiZn8]
_chemical_formula_sum '[Zr4 Ti2 Zn16]'
_cell_volume [362.5976]
_cell_formula_units_Z [2]
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  0.0000  0.3083  1
  Ti  Ti1  2  0.0000  0.5000  0.5000  1
  Zn  Zn2  8  0.0000  0.2241  0.1194  1
  Zn  Zn3  4  0.0000  0.5000  0.3062  1
  Zn  Zn4  4  0.2437  0.0000  0.5000  1
]