data_AlCo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   130.73
_cell_angle_beta   130.73
_cell_angle_gamma   72.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2Ir
_chemical_formula_sum   'Al1 Co2 Ir1'
_cell_volume   48.97
_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
  Co  Co1  1  0.85  0.0  0.79  1.0
  Co  Co2  1  0.0  0.0  0.58  1.0
  Ir  Ir3  1  0.0  0.85  0.79  1.0

data_AlCo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.43
_cell_angle_alpha   114.64
_cell_angle_beta   114.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2Ir
_chemical_formula_sum   'Al1 Co2 Ir1'
_cell_volume   48.97
_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
  Co  Co1  1  0.58  0.58  0.58  1.0
  Co  Co2  1  0.79  0.94  0.94  1.0
  Ir  Ir3  1  0.94  0.79  0.94  1.0

Al Co Co Ir