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 [P1]
_cell_length_a [4.0135]
_cell_length_b [6.8012]
_cell_length_c [7.2398]
_cell_angle_alpha [91.3826]
_cell_angle_beta [93.3061]
_cell_angle_gamma [95.3462]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InHSe2]
_chemical_formula_sum '[In2 H2 Se4]'
_cell_volume [196.3491]
_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  1  0.2176  0.7317  0.0056  1.0
  In  In1  1  0.8115  0.6045  0.5406  1.0
  H  H2  1  0.2798  0.2069  0.5271  1.0
  H  H3  1  0.6658  0.3639  0.9837  1.0
  Se  Se4  1  0.2880  0.3641  0.3860  1.0
  Se  Se5  1  0.3403  0.8582  0.6741  1.0
  Se  Se6  1  0.7581  0.8444  0.2165  1.0
  Se  Se7  1  0.9630  0.3722  0.8705  1.0
]