data_[Zr16Ti4Sn4]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9442]
_cell_length_b [12.8500]
_cell_length_c [5.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4TiSn]
_chemical_formula_sum '[Zr16 Ti4 Sn4]'
_cell_volume [538.8145]
_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  8  0.0967  0.1901  0.0619  1
  Zr  Zr1  8  0.2021  0.4094  0.3564  1
  Ti  Ti2  4  0.0000  0.0017  0.7500  1
  Sn  Sn3  4  0.0000  0.3857  0.7500  1
]