data_[Cs12B4As8]
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 [10.2001]
_cell_length_b [10.0343]
_cell_length_c [10.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3BAs2]
_chemical_formula_sum '[Cs12 B4 As8]'
_cell_volume [980.8155]
_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  0.2048  0.0530  0.9804  1.0
  Cs  Cs1  4  0.0000  0.3449  0.2500  1.0
  B  B2  4  0.0000  0.2864  0.7500  1.0
  As  As3  8  0.1211  0.2838  0.6455  1.0
]