data_[Al1Ni12As3]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5830]
_cell_length_b [3.5830]
_cell_length_c [14.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al(Ni4As)3]
_chemical_formula_sum '[Al1 Ni12 As3]'
_cell_volume [184.0737]
_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  1  0.0000  0.0000  0.0000  1
  Ni  Ni1  4  0.0000  0.5000  0.1249  1
  Ni  Ni2  4  0.0000  0.5000  0.3750  1
  Ni  Ni3  2  0.5000  0.5000  0.2517  1
  Ni  Ni4  1  0.5000  0.5000  0.0000  1
  Ni  Ni5  1  0.5000  0.5000  0.5000  1
  As  As6  2  0.0000  0.0000  0.2452  1
  As  As7  1  0.0000  0.0000  0.5000  1
]