data_InAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAg2Ir
_chemical_formula_sum   'In1 Ag2 Ir1'
_cell_volume   72.48
_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
  In  In2  1  0.0  0.0  0.63  1.0
  Ag  Ag0  1  0.0  0.0  0.05  1.0
  Ag  Ag1  1  0.55  0.0  0.15  1.0
  Ir  Ir3  1  0.55  0.0  0.39  1.0

data_InAg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAg2Ir
_chemical_formula_sum   'In1 Ag2 Ir1'
_cell_volume   72.48
_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
  In  In0  1  0.0  0.0  0.63  1.0
  Ag  Ag1  1  0.0  0.0  0.05  1.0
  Ag  Ag2  1  0.55  0.0  0.15  1.0
  Ir  Ir3  1  0.55  0.0  0.39  1.0

In Ag Ag Ir
In Ag Ag Ir 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 o o o 1 2 - o o 1 2 o o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 