data_KTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   2.9
_cell_angle_alpha   101.7
_cell_angle_beta   101.7
_cell_angle_gamma   117.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlFe2
_chemical_formula_sum   'K1 Tl1 Fe2'
_cell_volume   86.03
_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  0.0  1.0
  Tl  Tl3  1  0.12  0.0  0.0  1.0
  Fe  Fe0  1  0.99  0.42  0.33  1.0
  Fe  Fe1  1  0.99  0.58  0.33  1.0

data_KTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.76
_cell_length_c   6.04
_cell_angle_alpha   117.28
_cell_angle_beta   101.7
_cell_angle_gamma   94.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlFe2
_chemical_formula_sum   'K1 Tl1 Fe2'
_cell_volume   86.03
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.12  1.0
  Fe  Fe2  1  0.75  0.42  0.41  1.0
  Fe  Fe3  1  0.92  0.58  0.58  1.0

K Tl Fe Fe