data_KScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   145.3
_cell_angle_beta   130.75
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScIr
_chemical_formula_sum   'K1 Sc1 Ir1'
_cell_volume   77.81
_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  0.51  1.0
  Sc  Sc2  1  0.0  0.0  0.2  1.0
  Ir  Ir0  1  0.0  0.0  0.03  1.0

data_KScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.72
_cell_length_c   5.67
_cell_angle_alpha   114.62
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScIr
_chemical_formula_sum   'K1 Sc1 Ir1'
_cell_volume   77.81
_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  0.51  0.51  1.0
  Sc  Sc1  1  0.0  0.2  0.2  1.0
  Ir  Ir2  1  0.0  0.03  0.03  1.0

K Sc Ir