data_[In2Ga2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6074]
_cell_length_b [3.6080]
_cell_length_c [18.9663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InGaSe4]
_chemical_formula_sum '[In2 Ga2 Se8]'
_cell_volume [862.7375]
_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  0.1226  0.7500  0.9777  1
  Ga  Ga1  2  0.3785  0.2500  0.9799  1
  Se  Se2  2  0.0715  0.2500  0.0825  1
  Se  Se3  2  0.2275  0.2500  0.8954  1
  Se  Se4  2  0.3194  0.7500  0.0724  1
  Se  Se5  2  0.4849  0.7500  0.9098  1
]