data_[K6Ga2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.1253]
_cell_length_b [10.2112]
_cell_length_c [7.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3GaI4]
_chemical_formula_sum '[K6 Ga2 I8]'
_cell_volume [872.6179]
_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  0.2456  0.6700  0.0615  1.0
  K  K1  2  0.0000  0.8411  0.5617  1.0
  Ga  Ga2  2  0.0000  0.1761  0.0435  1.0
  I  I3  4  0.2450  0.3253  0.0617  1.0
  I  I4  2  0.0000  0.1789  0.6019  1.0
  I  I5  2  0.0000  0.8543  0.0618  1.0
]