data_[In2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6540]
_cell_length_b [5.8480]
_cell_length_c [17.9149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [104.1903]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2Se3]
_chemical_formula_sum '[In2 Se3]'
_cell_volume [574.2670]
_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  2  0.2519  0.8684  0.0066  1
  Se  Se1  2  0.1342  0.2455  0.0807  1
  Se  Se2  1  0.5000  0.5000  0.0000  1
]