data_[Sb2Se6]
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 [C2/m]
_cell_length_a [12.6858]
_cell_length_b [3.8947]
_cell_length_c [4.8582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbSe3]
_chemical_formula_sum '[Sb2 Se6]'
_cell_volume [224.7325]
_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  2  0.0000  0.0000  0.0000  1
  Se  Se1  4  0.1722  0.5000  0.3111  1
  Se  Se2  2  0.0000  0.5000  0.5000  1
]