data_[In2Hg1Se1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8312]
_cell_length_b [5.8688]
_cell_length_c [6.9453]
_cell_angle_alpha [113.9276]
_cell_angle_beta [113.8671]
_cell_angle_gamma [90.8549]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2HgSeS3]
_chemical_formula_sum '[In2 Hg1 Se1 S3]'
_cell_volume [194.0642]
_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  0.2447  0.7432  0.4976  1
  In  In1  1  0.4989  0.5033  0.0036  1
  Hg  Hg2  1  0.0000  0.0000  0.0021  1
  Se  Se3  1  0.6269  0.1395  0.7152  1
  S  S4  1  0.1138  0.6004  0.7392  1
  S  S5  1  0.3988  0.3804  0.2712  1
  S  S6  1  0.8669  0.8832  0.2711  1
]