data_[Cs1Cu3Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.5401]
_cell_length_b [3.9788]
_cell_length_c [18.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cs(CuSe)3]
_chemical_formula_sum '[Cs1 Cu3 Se3]'
_cell_volume [491.8868]
_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  0.5253  0.5000  0.6139  1
  Cu  Cu1  1  0.0232  0.5000  0.5349  1
  Cu  Cu2  1  0.1593  0.0000  0.4685  1
  Cu  Cu3  1  0.6978  0.5000  0.4295  1
  Se  Se4  1  0.0362  0.0000  0.6040  1
  Se  Se5  1  0.0468  0.5000  0.4074  1
  Se  Se6  1  0.5181  0.0000  0.4418  1
]