data_[In2H2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5962]
_cell_length_b [4.1526]
_cell_length_c [7.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [InHSe2]
_chemical_formula_sum '[In2 H2 Se4]'
_cell_volume [222.9778]
_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  0.5220  0.2426  0.5748  1.0
  H  H1  2  0.8623  0.4483  0.7563  1.0
  Se  Se2  2  0.3597  0.2544  0.9000  1.0
  Se  Se3  2  0.8581  0.2120  0.5961  1.0
]