data_KIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.48
_cell_angle_alpha   98.86
_cell_angle_beta   98.86
_cell_angle_gamma   32.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrSe2
_chemical_formula_sum   'K1 Ir1 Se2'
_cell_volume   96.55
_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  0.1  0.0  0.05  1.0
  Ir  Ir0  1  0.07  0.0  0.72  1.0
  Se  Se2  1  1.0  0.0  0.01  1.0
  Se  Se3  1  0.06  0.0  0.33  1.0

data_KIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.48
_cell_length_c   5.75
_cell_angle_alpha   98.86
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrSe2
_chemical_formula_sum   'K1 Ir1 Se2'
_cell_volume   96.55
_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  0.05  0.1  1.0
  Ir  Ir1  1  0.0  0.72  0.07  1.0
  Se  Se2  1  0.0  0.01  1.0  1.0
  Se  Se3  1  0.0  0.33  0.06  1.0

K Ir Se Se
K Ir Se Se 0 2 - o o 0 1 o o - 0 3 o o o 1 2 - o + 2 3 + o o 