data_[Al4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7970]
_cell_length_b [2.8491]
_cell_length_c [4.0961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlNi]
_chemical_formula_sum '[Al4 Ni4]'
_cell_volume [98.1698]
_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  4  0.1164  0.0000  0.3179  1.0
  Ni  Ni1  4  0.1225  0.5000  0.8226  1.0
]