data_[K16Ga16As24]
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 [C2/c]
_cell_length_a [16.9273]
_cell_length_b [14.6588]
_cell_length_c [6.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ga2As3]
_chemical_formula_sum '[K16 Ga16 As24]'
_cell_volume [1566.4136]
_cell_formula_units_Z [8]
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  8  0.1020  0.0846  0.5996  1
  K  K1  4  0.0000  0.2914  0.2500  1
  K  K2  4  0.0000  0.4286  0.7500  1
  Ga  Ga3  8  0.2048  0.2835  0.1576  1
  Ga  Ga4  8  0.2351  0.4247  0.7034  1
  As  As5  8  0.1193  0.1376  0.1192  1
  As  As6  8  0.1505  0.2873  0.7565  1
  As  As7  8  0.1710  0.4305  0.3004  1
]