data_[Sb4H8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.7027]
_cell_length_b [8.2949]
_cell_length_c [5.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SbH2Se3]
_chemical_formula_sum '[Sb4 H8 Se12]'
_cell_volume [638.5580]
_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
[
  Sb  Sb0  4  0.0000  0.3438  0.7823  1
  H  H1  8  0.1373  0.0652  0.6214  1
  Se  Se2  8  0.1569  0.1652  0.8413  1
  Se  Se3  4  0.0000  0.3196  0.3094  1
]