data_[K1Tl1In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5005]
_cell_length_b [5.0068]
_cell_length_c [7.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KTlIn2]
_chemical_formula_sum '[K1 Tl1 In2]'
_cell_volume [131.9119]
_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  0.0302  0.0000  0.5051  1.0
  Tl  Tl1  1  0.4159  0.5000  0.2037  1.0
  In  In2  1  0.6422  0.5000  0.7919  1.0
  In  In3  1  0.9117  0.0000  0.9993  1.0
]