data_[In2As2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1229]
_cell_length_b [3.9250]
_cell_length_c [8.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InAsS]
_chemical_formula_sum '[In2 As2 S2]'
_cell_volume [137.7279]
_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  0.2906  0.2500  0.8278  1.0
  As  As1  2  0.1974  0.2500  0.5114  1.0
  S  S2  2  0.2664  0.2500  0.1274  1.0
]