data_[Al4Ga4Hg4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9632]
_cell_length_b [10.3253]
_cell_length_c [10.0884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlGaHgBr4]
_chemical_formula_sum '[Al4 Ga4 Hg4 Br16]'
_cell_volume [1200.3142]
_cell_formula_units_Z [4]
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  0.1494  0.5000  0.2654  1.0
  Ga  Ga1  4  0.2444  0.0000  0.0554  1.0
  Hg  Hg2  4  0.0060  0.0000  0.8176  1.0
  Br  Br3  8  0.1709  0.3216  0.1263  1.0
  Br  Br4  4  0.0371  0.5000  0.7061  1.0
  Br  Br5  4  0.2097  0.0000  0.5305  1.0
]