data_KAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.07
_cell_angle_alpha   100.11
_cell_angle_beta   100.11
_cell_angle_gamma   116.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAg2Ir
_chemical_formula_sum   'K1 Ag2 Ir1'
_cell_volume   94.41
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.08  0.57  0.45  1.0
  Ag  Ag1  1  0.08  0.43  0.45  1.0
  Ir  Ir2  1  0.18  0.0  0.0  1.0

data_KAg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   116.48
_cell_angle_beta   100.11
_cell_angle_gamma   100.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAg2Ir
_chemical_formula_sum   'K1 Ag2 Ir1'
_cell_volume   94.41
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.45  0.08  0.57  1.0
  Ag  Ag2  1  0.45  0.08  0.43  1.0
  Ir  Ir3  1  0.0  0.18  0.0  1.0

K Ag Ag Ir
K Ag Ag Ir 0 3 o o o 1 2 o o o 