data_[Al1Ni1Br2]
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 [P2/m]
_cell_length_a [4.8957]
_cell_length_b [3.6495]
_cell_length_c [6.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [AlNiBr2]
_chemical_formula_sum '[Al1 Ni1 Br2]'
_cell_volume [106.4996]
_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  0.5000  0.5000  0.5000  1
  Ni  Ni1  1  0.0000  0.5000  0.5000  1
  Br  Br2  2  0.1570  0.0000  0.7789  1
]