data_AlSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.84
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Ir
_chemical_formula_sum   'Al1 Si2 Ir1'
_cell_volume   56.67
_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
  Si  Si2  1  0.85  0.92  0.0  1.0
  Si  Si3  1  0.85  0.0  1.0  1.0
  Ir  Ir1  1  0.0  0.92  1.0  1.0

data_AlSi2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   3.99
_cell_length_c   3.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlSi2Ir
_chemical_formula_sum   'Al1 Si2 Ir1'
_cell_volume   56.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Si  Si1  1  0.85  0.0  0.0  1.0
  Si  Si2  1  0.85  0.0  0.92  1.0
  Ir  Ir3  1  0.0  0.0  0.92  1.0

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