data_[In1Ag1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1749]
_cell_length_b [4.1749]
_cell_length_c [6.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In1 Ag1 S2]'
_cell_volume [103.1150]
_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  1  0.6667  0.3333  0.9767  1.0
  Ag  Ag1  1  0.3333  0.6667  0.5222  1.0
  S  S2  1  0.3333  0.6667  0.1289  1.0
  S  S3  1  0.6667  0.3333  0.6223  1.0
]