data_CdAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   129.75
_cell_angle_beta   129.75
_cell_angle_gamma   73.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Ir
_chemical_formula_sum   'Cd1 Ag2 Ir1'
_cell_volume   69.99
_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
  Cd  Cd2  1  0.0  0.0  0.96  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.1  0.0  0.98  1.0
  Ir  Ir3  1  0.0  0.1  0.98  1.0

data_CdAg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.95
_cell_angle_alpha   115.13
_cell_angle_beta   115.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Ir
_chemical_formula_sum   'Cd1 Ag2 Ir1'
_cell_volume   69.99
_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
  Cd  Cd0  1  0.96  0.96  0.96  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.98  0.88  0.88  1.0
  Ir  Ir3  1  0.88  0.98  0.88  1.0

Cd Ag Ag Ir
Cd Ag Ag Ir 0 1 o o + 0 2 o o o 0 3 o o o 