data_KNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   155.73
_cell_angle_beta   142.27
_cell_angle_gamma   45.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiIr
_chemical_formula_sum   'K1 Ni1 Ir1'
_cell_volume   61.34
_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  0.87  1.0
  Ni  Ni2  1  0.0  0.0  1.0  1.0
  Ir  Ir0  1  0.0  0.0  0.67  1.0

data_KNiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.04
_cell_length_c   6.25
_cell_angle_alpha   108.86
_cell_angle_beta   102.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiIr
_chemical_formula_sum   'K1 Ni1 Ir1'
_cell_volume   61.34
_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  0.87  0.87  1.0
  Ni  Ni1  1  0.0  1.0  1.0  1.0
  Ir  Ir2  1  0.0  0.67  0.67  1.0

K Ni Ir
K Ni Ir 0 1 o o o 0 2 o o o 