data_KScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   2.89
_cell_angle_alpha   98.79
_cell_angle_beta   98.79
_cell_angle_gamma   113.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScIr2
_chemical_formula_sum   'K1 Sc1 Ir2'
_cell_volume   73.43
_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  K2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.95  0.0  0.0  1.0
  Ir  Ir0  1  0.08  0.76  0.39  1.0
  Ir  Ir1  1  0.08  0.24  0.39  1.0

data_KScIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   113.19
_cell_angle_beta   98.79
_cell_angle_gamma   98.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScIr2
_chemical_formula_sum   'K1 Sc1 Ir2'
_cell_volume   73.43
_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
  Sc  Sc1  1  0.0  0.95  0.0  1.0
  Ir  Ir2  1  0.39  0.08  0.24  1.0
  Ir  Ir3  1  0.39  0.08  0.76  1.0

K Sc Ir Ir