data_[Cs12B8As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6397]
_cell_length_b [10.0119]
_cell_length_c [6.7751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(BAs2)2]
_chemical_formula_sum '[Cs12 B8 As16]'
_cell_volume [1039.5542]
_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
[
  Cs  Cs0  8  0.1134  0.1191  0.0541  1
  Cs  Cs1  4  0.0000  0.4268  0.7500  1
  B  B2  8  0.2290  0.4001  0.5205  1
  As  As3  8  0.1650  0.2197  0.5719  1
  As  As4  8  0.2031  0.4292  0.1935  1
]