data_KRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   3.94
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2Ir
_chemical_formula_sum   'K1 Re2 Ir1'
_cell_volume   85.98
_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  K1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  1.0  0.97  0.81  1.0
  Re  Re3  1  0.01  0.97  0.36  1.0
  Ir  Ir0  1  0.67  0.0  0.09  1.0

data_KRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   3.94
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2Ir
_chemical_formula_sum   'K1 Re2 Ir1'
_cell_volume   85.98
_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
  Re  Re1  1  0.01  0.97  0.36  1.0
  Re  Re2  1  1.0  0.97  0.81  1.0
  Ir  Ir3  1  0.67  0.0  0.09  1.0

K Re Re Ir
K Re Re Ir 0 3 - o o 0 1 - - - 0 2 o - o 2 3 - + o 2 3 o + o 2 2 + o o 