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 [P2_1]
_cell_length_a [6.7178]
_cell_length_b [4.2374]
_cell_length_c [7.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [InHSe2]
_chemical_formula_sum '[In2 H2 Se4]'
_cell_volume [204.1388]
_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  0.3707  0.6965  0.6637  1.0
  H  H1  2  0.1196  0.9572  0.9748  1.0
  Se  Se2  2  0.2517  0.1963  0.4574  1.0
  Se  Se3  2  0.2730  0.7057  0.0064  1.0
]