data_AlNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.89
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al1 Ni1 As2'
_cell_volume   64.08
_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  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.94  0.34  1.0
  As  As1  1  0.76  0.0  0.34  1.0
  As  As2  1  0.76  0.94  0.0  1.0

data_AlNiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.89
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al1 Ni1 As2'
_cell_volume   64.08
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  -0.0  0.94  0.34  1.0
  As  As2  1  0.76  0.0  0.34  1.0
  As  As3  1  0.76  0.94  -0.0  1.0

Al Ni As As
Al Ni As As 0 3 - - o 1 2 - + o 