data_KAsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   152.57
_cell_angle_beta   148.68
_cell_angle_gamma   42.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAsIr
_chemical_formula_sum   'K1 As1 Ir1'
_cell_volume   66.93
_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  0.07  1.0
  As  As0  1  0.0  0.0  0.55  1.0
  Ir  Ir1  1  0.0  0.0  0.59  1.0

data_KAsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.53
_cell_length_c   6.54
_cell_angle_alpha   105.66
_cell_angle_beta   103.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAsIr
_chemical_formula_sum   'K1 As1 Ir1'
_cell_volume   66.93
_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  0.93  0.93  0.93  1.0
  As  As1  1  0.45  0.45  0.45  1.0
  Ir  Ir2  1  0.41  0.41  0.41  1.0

K As Ir
K As Ir 0 2 o + o 0 2 o o - 0 2 o o o 0 0 + o + 0 0 o + + 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o o 