data_[Ba4Zn4In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8981]
_cell_length_b [12.9900]
_cell_length_c [11.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaZnInBr5]
_chemical_formula_sum '[Ba4 Zn4 In4 Br20]'
_cell_volume [1328.7437]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  4  0.0000  0.3185  0.2500  1.0
  In  In2  4  0.0000  0.3535  0.7500  1.0
  Br  Br3  8  0.1422  0.2093  0.1632  1.0
  Br  Br4  8  0.1548  0.4303  0.4274  1.0
  Br  Br5  4  0.0000  0.1124  0.7500  1.0
]