data_[Al2Ni2Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7322]
_cell_length_b [3.7322]
_cell_length_c [16.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Al2Ni2Se5]
_chemical_formula_sum '[Al2 Ni2 Se5]'
_cell_volume [195.1383]
_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
[
  Al  Al0  2  0.3333  0.6667  0.8030  1.0
  Ni  Ni1  2  0.3333  0.6667  0.4078  1.0
  Se  Se2  2  0.3333  0.6667  0.1253  1.0
  Se  Se3  2  0.3333  0.6667  0.6566  1.0
  Se  Se4  1  0.0000  0.0000  0.5000  1.0
]