data_[Cs1Ba2As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6551]
_cell_length_b [6.7262]
_cell_length_c [9.4572]
_cell_angle_alpha [87.9622]
_cell_angle_beta [89.4551]
_cell_angle_gamma [72.3385]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBa2(AsSe3)2]
_chemical_formula_sum '[Cs1 Ba2 As2 Se6]'
_cell_volume [403.1300]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  Ba  Ba1  2  0.1516  0.1640  0.8649  1.0
  As  As2  2  0.2583  0.1562  0.2809  1.0
  Se  Se3  2  0.0915  0.6813  0.8176  1.0
  Se  Se4  2  0.2043  0.0347  0.5173  1.0
  Se  Se5  2  0.3512  0.8360  0.1506  1.0
]