data_[Rb12As44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.4618]
_cell_length_b [15.5970]
_cell_length_c [10.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rb3As11]
_chemical_formula_sum '[Rb12 As44]'
_cell_volume [1965.3804]
_cell_formula_units_Z [4]
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  0.2225  0.4823  0.4037  1
  Rb  Rb1  4  0.0000  0.1975  0.2500  1
  As  As2  8  0.0375  0.3502  0.0075  1
  As  As3  8  0.0703  0.1348  0.6003  1
  As  As4  8  0.0787  0.3789  0.6722  1
  As  As5  8  0.1144  0.2146  0.9353  1
  As  As6  8  0.1831  0.2422  0.7223  1
  As  As7  4  0.0000  0.0325  0.7500  1
]