data_K2TlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   139.71
_cell_angle_beta   138.21
_cell_angle_gamma   59.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlIr
_chemical_formula_sum   'K2 Tl1 Ir1'
_cell_volume   104.63
_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  0.23  0.81  1.0
  K  K2  1  0.16  0.0  0.62  1.0
  Tl  Tl3  1  0.0  0.0  0.44  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_K2TlIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.46
_cell_length_c   6.26
_cell_angle_alpha   110.9
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlIr
_chemical_formula_sum   'K2 Tl1 Ir1'
_cell_volume   104.63
_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  0.19  0.42  0.42  1.0
  K  K1  1  0.53  0.38  0.53  1.0
  Tl  Tl2  1  0.56  0.56  0.56  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

K K Tl Ir
K K Tl Ir 0 2 o o o 0 1 o o o 0 3 o o + 1 2 o o o 2 3 o o o 