data_[Y3S3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4708]
_cell_length_b [7.8013]
_cell_length_c [19.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [117.7592]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YSI]
_chemical_formula_sum '[Y3 S3 I3]'
_cell_volume [1014.5076]
_cell_formula_units_Z [3]
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
[
  Y  Y0  1  0.3365  0.3277  0.4805  1
  Y  Y1  1  0.6644  0.1161  0.5208  1
  Y  Y2  1  0.9036  0.6639  0.5052  1
  S  S3  1  0.0451  0.4078  0.5114  1
  S  S4  1  0.2588  0.9666  0.4851  1
  S  S5  1  0.5945  0.3915  0.5760  1
  I  I6  1  0.6184  0.7792  0.4217  1
  I  I7  1  0.6732  0.3410  0.3810  1
  I  I8  1  0.8141  0.9143  0.6184  1
]