data_[Cs2Cu2Se2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.4587]
_cell_length_b [12.3300]
_cell_length_c [7.3723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsCuSeCl6]
_chemical_formula_sum '[Cs2 Cu2 Se2 Cl12]'
_cell_volume [585.6387]
_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  0.0000  0.9629  0.5000  1.0
  Cu  Cu1  2  0.0000  0.3712  0.0000  1.0
  Se  Se2  2  0.0000  0.6657  0.0000  1.0
  Cl  Cl3  4  0.1703  0.5125  0.8497  1.0
  Cl  Cl4  4  0.2323  0.7946  0.8423  1.0
  Cl  Cl5  4  0.2449  0.6802  0.2604  1.0
]