data_AlNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.61
_cell_angle_alpha   101.39
_cell_angle_beta   101.39
_cell_angle_gamma   105.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al1 Ni1 As2'
_cell_volume   64.35
_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  0.69  0.0  0.0  1.0
  As  As1  1  0.76  0.25  0.71  1.0
  As  As2  1  0.76  0.75  0.71  1.0

data_AlNiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   105.03
_cell_angle_beta   101.39
_cell_angle_gamma   101.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al1 Ni1 As2'
_cell_volume   64.35
_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  0.69  0.0  1.0
  As  As2  1  0.71  0.76  0.25  1.0
  As  As3  1  0.71  0.76  0.75  1.0

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