data_[Sb4Se6]
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 [P1]
_cell_length_a [6.5459]
_cell_length_b [9.2099]
_cell_length_c [18.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.1758]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb2Se3]
_chemical_formula_sum '[Sb4 Se6]'
_cell_volume [1118.0292]
_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
[
  Sb  Sb0  1  0.2290  0.6228  0.4666  1
  Sb  Sb1  1  0.3468  0.0586  0.5373  1
  Sb  Sb2  1  0.7117  0.3918  0.4805  1
  Sb  Sb3  1  0.7339  0.8524  0.4710  1
  Se  Se4  1  0.3405  0.3930  0.5323  1
  Se  Se5  1  0.4380  0.7761  0.5702  1
  Se  Se6  1  0.4579  0.0062  0.4076  1
  Se  Se7  1  0.6272  0.6365  0.3853  1
  Se  Se8  1  0.7042  0.1697  0.5847  1
  Se  Se9  1  0.9110  0.5929  0.5644  1
]