data_[Cs2As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [6.5480]
_cell_length_b [6.7582]
_cell_length_c [9.3334]
_cell_angle_alpha [101.5934]
_cell_angle_beta [104.1173]
_cell_angle_gamma [110.4124]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs(AsSe)2]
_chemical_formula_sum '[Cs2 As4 Se4]'
_cell_volume [356.3277]
_cell_formula_units_Z [2]
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  2  0.2008  0.8411  0.7081  1
  As  As1  2  0.2049  0.6397  0.0733  1
  As  As2  2  0.4815  0.3681  0.5669  1
  Se  Se3  2  0.1667  0.8296  0.3006  1
  Se  Se4  2  0.3163  0.3609  0.1727  1
]