data_[Zr3Ti6Ni27]
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 [R3m]
_cell_length_a [5.1890]
_cell_length_b [5.1890]
_cell_length_c [18.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTi2Ni9]
_chemical_formula_sum '[Zr3 Ti6 Ni27]'
_cell_volume [441.5332]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2192  1.0
  Ti  Ti1  3  0.0000  0.0000  0.7829  1.0
  Ti  Ti2  3  0.0000  0.0000  0.9997  1.0
  Ni  Ni3  9  0.0133  0.5067  0.2230  1.0
  Ni  Ni4  9  0.1707  0.3414  0.3352  1.0
  Ni  Ni5  9  0.1744  0.3487  0.1079  1.0
]