data_[In9Se4]
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 [P31m]
_cell_length_a [8.3706]
_cell_length_b [8.3706]
_cell_length_c [19.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [In9Se4]
_chemical_formula_sum '[In9 Se4]'
_cell_volume [1185.2092]
_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  6  0.2009  0.4153  0.5814  1
  In  In1  3  0.0000  0.7419  0.4365  1
  Se  Se2  3  0.0000  0.4026  0.4508  1
  Se  Se3  1  0.0000  0.0000  0.3494  1
]