data_KFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.5
_cell_angle_alpha   96.15
_cell_angle_beta   96.15
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Ir
_chemical_formula_sum   'K1 Fe2 Ir1'
_cell_volume   74.98
_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
  Fe  Fe0  1  0.5  0.0  0.08  1.0
  Fe  Fe1  1  0.39  0.0  0.37  1.0
  Ir  Ir2  1  0.94  0.0  0.23  1.0

data_KFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.51
_cell_length_c   6.5
_cell_angle_alpha   96.15
_cell_angle_beta   90.0
_cell_angle_gamma   107.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Ir
_chemical_formula_sum   'K1 Fe2 Ir1'
_cell_volume   74.98
_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
  Fe  Fe1  1  0.0  0.5  0.92  1.0
  Fe  Fe2  1  0.0  0.61  0.63  1.0
  Ir  Ir3  1  0.0  0.06  0.77  1.0

K Fe Fe Ir
K Fe Fe Ir 0 3 - o o 0 1 o o o 0 1 - o o 1 2 o o o 1 3 o o o 2 3 - o o 