data_[K6Tl4Ga2I12]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.8920]
_cell_length_b [5.0188]
_cell_length_c [10.0645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Tl2GaI6]
_chemical_formula_sum '[K6 Tl4 Ga2 I12]'
_cell_volume [1076.2169]
_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  4  0.1683  0.0000  0.8333  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.1651  0.0000  0.3297  1.0
  Ga  Ga3  2  0.0000  0.5000  0.0000  1.0
  I  I4  4  0.0009  0.0000  0.7660  1.0
  I  I5  4  0.1607  0.5000  0.0776  1.0
  I  I6  4  0.1659  0.5000  0.5831  1.0
]