data_AlIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   3.27
_cell_angle_alpha   106.23
_cell_angle_beta   106.23
_cell_angle_gamma   125.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrSe2
_chemical_formula_sum   'Al1 Ir1 Se2'
_cell_volume   70.59
_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
  Ir  Ir1  1  0.65  0.0  0.0  1.0
  Se  Se2  1  0.33  0.44  0.0  1.0
  Se  Se3  1  0.33  0.56  0.0  1.0

data_AlIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.21
_cell_length_c   5.77
_cell_angle_alpha   111.17
_cell_angle_beta   106.23
_cell_angle_gamma   90.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrSe2
_chemical_formula_sum   'Al1 Ir1 Se2'
_cell_volume   70.59
_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
  Ir  Ir1  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.44  0.44  0.76  1.0
  Se  Se3  1  0.56  0.56  0.89  1.0

Al Ir Se Se