data_[In6S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [10.9338]
_cell_length_b [10.9338]
_cell_length_c [17.8022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [In6S7]
_chemical_formula_sum '[In6 S7]'
_cell_volume [1843.1079]
_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
[
  In  In0  3  0.0000  0.5000  0.5034  1
  In  In1  2  0.3333  0.6667  0.4663  1
  In  In2  1  0.0000  0.0000  0.4947  1
  S  S3  6  0.2101  0.7899  0.4898  1
  S  S4  1  0.0000  0.0000  0.6237  1
]