data_[Zr5Al1Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [7.2112]
_cell_length_b [7.2112]
_cell_length_c [3.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Zr5AlNi4]
_chemical_formula_sum '[Zr5 Al1 Ni4]'
_cell_volume [173.1516]
_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
[
  Zr  Zr0  4  0.1883  0.6486  0.0000  1.0
  Zr  Zr1  1  0.0000  0.0000  0.5000  1.0
  Al  Al2  1  0.5000  0.5000  0.5000  1.0
  Ni  Ni3  4  0.1214  0.3679  0.5000  1.0
]