data_[Al1Ni2Se4]
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-1]
_cell_length_a [3.8993]
_cell_length_b [6.1365]
_cell_length_c [6.2909]
_cell_angle_alpha [64.7253]
_cell_angle_beta [79.2280]
_cell_angle_gamma [84.9385]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al(NiSe2)2]
_chemical_formula_sum '[Al1 Ni2 Se4]'
_cell_volume [133.7145]
_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  1  0.0000  0.0000  0.0000  1
  Ni  Ni1  2  0.3640  0.3104  0.4509  1
  Se  Se2  2  0.0982  0.4610  0.7325  1
  Se  Se3  2  0.4321  0.0533  0.2446  1
]