data_[Al2In2Se4]
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 [P-1]
_cell_length_a [6.1968]
_cell_length_b [6.5390]
_cell_length_c [7.2501]
_cell_angle_alpha [104.5026]
_cell_angle_beta [102.4721]
_cell_angle_gamma [117.6821]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlInSe2]
_chemical_formula_sum '[Al2 In2 Se4]'
_cell_volume [232.1722]
_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
[
  Al  Al0  2  0.2525  0.0133  0.5005  1.0
  In  In1  2  0.2081  0.6838  0.8897  1.0
  Se  Se2  2  0.1428  0.1428  0.7897  1.0
  Se  Se3  2  0.3297  0.6792  0.4974  1.0
]