data_[K16Ga16As16]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.9047]
_cell_length_b [11.5810]
_cell_length_c [14.5077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [KGaAs]
_chemical_formula_sum '[K16 Ga16 As16]'
_cell_volume [1664.1291]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.1385  1
  Ga  Ga1  16  0.1250  0.1250  0.6250  1
  As  As2  16  0.0347  0.2500  0.7500  1
]