data_[In2B2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.0120]
_cell_length_b [6.2934]
_cell_length_c [7.0083]
_cell_angle_alpha [69.0649]
_cell_angle_beta [78.5914]
_cell_angle_gamma [76.1603]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InBS]
_chemical_formula_sum '[In2 B2 S2]'
_cell_volume [119.5494]
_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
[
  In  In0  2  0.2439  0.7085  0.3000  1
  B  B1  2  0.4856  0.6192  0.9021  1
  S  S2  2  0.0302  0.2248  0.2339  1
]