data_[Cs1Cu2As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  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 [6.7367]
_cell_length_b [7.7094]
_cell_length_c [7.8367]
_cell_angle_alpha [105.9264]
_cell_angle_beta [109.5365]
_cell_angle_gamma [105.9464]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCu2(AsSe3)2]
_chemical_formula_sum '[Cs1 Cu2 As2 Se6]'
_cell_volume [337.3430]
_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  0.0000  0.5000  1.0
  Cu  Cu1  2  0.1526  0.4299  0.0594  1.0
  As  As2  2  0.1601  0.4213  0.6600  1.0
  Se  Se3  2  0.1810  0.1870  0.7971  1.0
  Se  Se4  2  0.2110  0.6960  0.9319  1.0
  Se  Se5  2  0.4433  0.4089  0.3161  1.0
]