data_[Zn12Ga4Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.0819]
_cell_length_b [9.2139]
_cell_length_c [13.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zn3GaBr9]
_chemical_formula_sum '[Zn12 Ga4 Br36]'
_cell_volume [1684.2653]
_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
[
  Zn  Zn0  4  0.1240  0.0671  0.6779  1
  Zn  Zn1  4  0.3818  0.6165  0.8258  1
  Zn  Zn2  4  0.4877  0.0591  0.2326  1
  Ga  Ga3  4  0.2576  0.2730  0.5058  1
  Br  Br4  4  0.0055  0.2567  0.6107  1
  Br  Br5  4  0.0511  0.1304  0.0165  1
  Br  Br6  4  0.1174  0.4558  0.4454  1
  Br  Br7  4  0.1475  0.0658  0.3678  1
  Br  Br8  4  0.2495  0.4178  0.3283  1
  Br  Br9  4  0.2552  0.8133  0.2063  1
  Br  Br10  4  0.3542  0.1510  0.2185  1
  Br  Br11  4  0.3865  0.4399  0.6870  1
  Br  Br12  4  0.3997  0.1261  0.5553  1
]