data_Ta2AlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   134.83
_cell_angle_beta   134.83
_cell_angle_gamma   65.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlIr
_chemical_formula_sum   'Ta2 Al1 Ir1'
_cell_volume   65.3
_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
  Ta  Ta2  1  0.0  0.95  0.14  1.0
  Ta  Ta3  1  0.95  0.0  0.14  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.27  1.0

data_Ta2AlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   122.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2AlIr
_chemical_formula_sum   'Ta4 Al2 Ir2'
_cell_volume   130.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  4  0.34  0.48  0.82  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.23  0.5  0.73  1.0

Ta Ta Al Ir
Ta Ta Al Ir 0 1 - + o 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 