data_[Zr3Ti1Zn8]
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 [P3m1]
_cell_length_a [5.2285]
_cell_length_b [5.2285]
_cell_length_c [8.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3TiZn8]
_chemical_formula_sum '[Zr3 Ti1 Zn8]'
_cell_volume [198.2981]
_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  1  0.0000  0.0000  0.9285  1
  Zr  Zr1  1  0.6667  0.3333  0.0677  1
  Zr  Zr2  1  0.6667  0.3333  0.4384  1
  Ti  Ti3  1  0.0000  0.0000  0.5667  1
  Zn  Zn4  3  0.1612  0.3225  0.2519  1
  Zn  Zn5  3  0.5047  0.0093  0.7481  1
  Zn  Zn6  1  0.3333  0.6667  0.4998  1
  Zn  Zn7  1  0.3333  0.6667  0.9991  1
]