data_AlNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   145.29
_cell_angle_beta   134.95
_cell_angle_gamma   58.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiIr
_chemical_formula_sum   'Al1 Ni1 Ir1'
_cell_volume   39.18
_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  0.06  1.0
  Ni  Ni2  1  0.0  0.0  0.72  1.0
  Ir  Ir1  1  0.0  0.0  0.35  1.0

data_AlNiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.53
_cell_length_c   4.61
_cell_angle_alpha   112.52
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiIr
_chemical_formula_sum   'Al1 Ni1 Ir1'
_cell_volume   39.18
_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  0.94  0.94  0.94  1.0
  Ni  Ni1  1  0.28  0.28  0.28  1.0
  Ir  Ir2  1  0.65  0.65  0.65  1.0

Al Ni Ir