data_[Se6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.3735]
_cell_length_b [5.7180]
_cell_length_c [11.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SeCl]
_chemical_formula_sum '[Se6 Cl6]'
_cell_volume [551.4021]
_cell_formula_units_Z [6]
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
[
  Se  Se0  4  0.2393  0.9991  0.7253  1
  Se  Se1  2  0.0000  0.9805  0.6139  1
  Cl  Cl2  4  0.2427  0.3599  0.7890  1
  Cl  Cl3  2  0.0000  0.1216  0.3594  1
]