data_[Zr8Ti8Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.4108]
_cell_length_b [5.2671]
_cell_length_c [9.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTiNi]
_chemical_formula_sum '[Zr8 Ti8 Ni8]'
_cell_volume [399.5937]
_cell_formula_units_Z [8]
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  0.2080  0.0000  0.3453  1.0
  Zr  Zr1  4  0.3195  0.0000  0.6787  1.0
  Ti  Ti2  4  0.0000  0.2474  0.0909  1.0
  Ti  Ti3  2  0.0000  0.0000  0.8316  1.0
  Ti  Ti4  2  0.5000  0.0000  0.1397  1.0
  Ni  Ni5  4  0.2512  0.0000  0.9995  1.0
  Ni  Ni6  4  0.5000  0.2425  0.4021  1.0
]