data_[Cu8Se4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/c]
_cell_length_a [12.2900]
_cell_length_b [5.7652]
_cell_length_c [6.1823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2SeCl2]
_chemical_formula_sum '[Cu8 Se4 Cl8]'
_cell_volume [401.3712]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  8  0.1111  0.2388  0.0453  1
  Se  Se1  4  0.0000  0.0476  0.2500  1
  Cl  Cl2  8  0.1711  0.4281  0.7745  1
]