data_KCoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   155.72
_cell_angle_beta   143.37
_cell_angle_gamma   44.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoIr
_chemical_formula_sum   'K1 Co1 Ir1'
_cell_volume   62.11
_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  0.85  1.0
  Co  Co0  1  0.0  0.0  0.02  1.0
  Ir  Ir1  1  0.0  0.0  0.58  1.0

data_KCoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   3.98
_cell_length_c   6.33
_cell_angle_alpha   108.31
_cell_angle_beta   102.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoIr
_chemical_formula_sum   'K1 Co1 Ir1'
_cell_volume   62.11
_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  0.15  0.15  0.15  1.0
  Co  Co1  1  0.98  0.98  0.98  1.0
  Ir  Ir2  1  0.42  0.42  0.42  1.0

K Co Ir
K Co Ir 0 1 o o + 0 2 o o o 