data_[Al4In4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4441]
_cell_length_b [8.6398]
_cell_length_c [6.2043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlInSe2]
_chemical_formula_sum '[Al4 In4 Se8]'
_cell_volume [452.3375]
_cell_formula_units_Z [4]
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
[
  Al  Al0  4  0.0000  0.0070  0.7500  1.0
  In  In1  4  0.0000  0.4299  0.2500  1.0
  Se  Se2  8  0.1558  0.1542  0.6472  1.0
]