data_[Al4Ni2Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9631]
_cell_length_b [9.1478]
_cell_length_c [7.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2NiBr8]
_chemical_formula_sum '[Al4 Ni2 Br16]'
_cell_volume [869.3393]
_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  4  0.2125  0.0000  0.3239  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1052  0.1830  0.1549  1.0
  Br  Br3  4  0.1223  0.5000  0.7386  1.0
  Br  Br4  4  0.1945  0.0000  0.6237  1.0
]