data_[K8Rb16As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.1880]
_cell_length_b [20.8663]
_cell_length_c [8.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KRb2As]
_chemical_formula_sum '[K8 Rb16 As8]'
_cell_volume [1721.9666]
_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
[
  Rb  Rb0  8  0.0000  0.1373  0.3169  1.0
  K  K1  8  0.1975  0.0000  0.0000  1.0
  Rb  Rb2  8  0.2500  0.1572  0.7500  1.0
  As  As3  8  0.0000  0.0299  0.6447  1.0
]