data_KTlO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   3.73
_cell_length_c   24.84
_cell_angle_alpha   90.0
_cell_angle_beta   98.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlO
_chemical_formula_sum   'K2 Tl2 O2'
_cell_volume   560.72
_cell_formula_units_Z   2
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  0.31  0.0  0.07  1.0
  K  K1  1  0.54  0.5  0.19  1.0
  Tl  Tl2  1  0.8  0.5  0.07  1.0
  Tl  Tl3  1  0.05  0.0  0.19  1.0
  O  O4  1  0.15  0.5  0.13  1.0
  O  O5  1  0.7  0.0  0.13  1.0

K K Tl Tl O O 0 4 o - o 0 4 o o o 0 5 o o o 1 4 o o o 1 5 o o o 1 5 o + o 2 5 o o o 2 5 o + o 2 4 + o o 3 5 - o o 3 4 o - o 3 4 o o o 
data_KTlO
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.12
_cell_length_b   3.73
_cell_length_c   24.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   KTlO
_chemical_formula_sum   'K2 Tl2 O2'
_cell_volume   560.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.06  0.25  0.44  1.0
  Tl  Tl1  2  0.43  0.25  0.56  1.0
  O  O2  2  0.27  0.75  0.5  1.0

K K Tl Tl O O