data_K2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ReIr
_chemical_formula_sum   'K2 Re1 Ir1'
_cell_volume   79.91
_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  0.44  0.0  0.62  1.0
  K  K2  1  0.44  0.0  0.01  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.82  1.0

data_K2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ReIr
_chemical_formula_sum   'K2 Re1 Ir1'
_cell_volume   79.91
_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  0.44  0.0  0.01  1.0
  K  K1  1  0.44  0.0  0.62  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.82  1.0

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