data_[Sb6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.3029]
_cell_length_b [4.1982]
_cell_length_c [5.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SbSe]
_chemical_formula_sum '[Sb6 Se6]'
_cell_volume [352.1336]
_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
[
  Sb  Sb0  2  0.1490  0.5000  0.6173  1.0
  Sb  Sb1  2  0.2949  0.0000  0.6110  1.0
  Sb  Sb2  2  0.4723  0.5000  0.1310  1.0
  Se  Se3  2  0.1166  0.5000  0.1717  1.0
  Se  Se4  2  0.3286  0.0000  0.0598  1.0
  Se  Se5  2  0.4719  0.5000  0.5759  1.0
]