data_[H1S1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9572]
_cell_length_b [5.0466]
_cell_length_c [5.1323]
_cell_angle_alpha [61.3721]
_cell_angle_beta [77.7565]
_cell_angle_gamma [61.0387]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HSI]
_chemical_formula_sum '[H1 S1 I1]'
_cell_volume [98.5728]
_cell_formula_units_Z [1]
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
[
  H  H0  1  0.8764  0.5925  0.9623  1.0
  S  S1  1  0.8245  0.9203  0.8164  1.0
  I  I2  1  0.9824  0.8835  0.3086  1.0
]