data_[Al2Si1Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5964]
_cell_length_b [3.5964]
_cell_length_c [9.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al2SiNi8]
_chemical_formula_sum '[Al2 Si1 Ni8]'
_cell_volume [127.9396]
_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
[
  Al  Al0  2  0.0000  0.0000  0.3243  1.0
  Si  Si1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  4  0.0000  0.5000  0.1402  1.0
  Ni  Ni3  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  2  0.5000  0.5000  0.3228  1.0
]