data_[K1Tl1Cu1Br6]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8919]
_cell_length_b [6.9073]
_cell_length_c [7.2833]
_cell_angle_alpha [94.5286]
_cell_angle_beta [94.7120]
_cell_angle_gamma [112.0276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTlCuBr6]
_chemical_formula_sum '[K1 Tl1 Cu1 Br6]'
_cell_volume [318.0528]
_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  0.0270  0.9761  0.9990  1.0
  Tl  Tl1  1  0.6803  0.3180  0.4980  1.0
  Cu  Cu2  1  0.3262  0.6648  0.5051  1.0
  Br  Br3  1  0.0015  0.6377  0.3209  1.0
  Br  Br4  1  0.0021  0.3689  0.7535  1.0
  Br  Br5  1  0.3672  0.4051  0.2797  1.0
  Br  Br6  1  0.3689  0.9976  0.6821  1.0
  Br  Br7  1  0.5952  0.6271  0.7242  1.0
  Br  Br8  1  0.6316  0.0050  0.2375  1.0
]