data_[Zn12B28Br4O52]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.4521]
_cell_length_b [9.9255]
_cell_length_c [17.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zn3B7BrO13]
_chemical_formula_sum '[Zn12 B28 Br4 O52]'
_cell_volume [1674.7383]
_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  0.0292  0.9782  0.0411  1
  Zn  Zn1  4  0.0678  0.4889  0.5837  1
  Zn  Zn2  4  0.1880  0.5789  0.2837  1
  B  B3  4  0.0244  0.9429  0.7713  1
  B  B4  4  0.0278  0.3148  0.3007  1
  B  B5  4  0.0337  0.5992  0.7208  1
  B  B6  4  0.0740  0.4883  0.4055  1
  B  B7  4  0.1648  0.2142  0.5494  1
  B  B8  4  0.1985  0.8943  0.0917  1
  B  B9  4  0.2282  0.9731  0.2257  1
  Br  Br10  4  0.2437  0.7414  0.5297  1
  O  O11  4  0.0038  0.8217  0.8026  1
  O  O12  4  0.0458  0.4365  0.1610  1
  O  O13  4  0.0565  0.1642  0.9716  1
  O  O14  4  0.0620  0.1480  0.9024  1
  O  O15  4  0.0628  0.4803  0.4794  1
  O  O16  4  0.0775  0.6060  0.3643  1
  O  O17  4  0.0867  0.9858  0.2402  1
  O  O18  4  0.0870  0.3623  0.3650  1
  O  O19  4  0.1474  0.1041  0.5118  1
  O  O20  4  0.1613  0.9992  0.7724  1
  O  O21  4  0.1770  0.5750  0.7144  1
  O  O22  4  0.1792  0.3130  0.5921  1
  O  O23  4  0.2335  0.9166  0.6561  1
]