data_[Al2Si4Ni8]
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 [P2_1/m]
_cell_length_a [5.8790]
_cell_length_b [3.7419]
_cell_length_c [7.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Al(SiNi2)2]
_chemical_formula_sum '[Al2 Si4 Ni8]'
_cell_volume [165.6894]
_cell_formula_units_Z [2]
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  0.2940  0.7500  0.1911  1.0
  Si  Si1  2  0.2272  0.2500  0.9013  1.0
  Si  Si2  2  0.2722  0.7500  0.6048  1.0
  Ni  Ni3  2  0.0028  0.7500  0.8592  1.0
  Ni  Ni4  2  0.0235  0.2500  0.6195  1.0
  Ni  Ni5  2  0.3418  0.2500  0.4105  1.0
  Ni  Ni6  2  0.4592  0.7500  0.8878  1.0
]