data_[Al4Si4Ni4]
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 [Cm]
_cell_length_a [8.4537]
_cell_length_b [3.3396]
_cell_length_c [6.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlSiNi]
_chemical_formula_sum '[Al4 Si4 Ni4]'
_cell_volume [164.8404]
_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
[
  Al  Al0  2  0.2540  0.5000  0.7821  1
  Al  Al1  2  0.3151  0.0000  0.4622  1
  Si  Si2  2  0.0048  0.5000  0.2379  1
  Si  Si3  2  0.0744  0.0000  0.8813  1
  Ni  Ni4  2  0.0527  0.0000  0.5139  1
  Ni  Ni5  2  0.2486  0.5000  0.1409  1
]