data_[Zr8S8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4828]
_cell_length_b [15.0538]
_cell_length_c [13.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrSBr3]
_chemical_formula_sum '[Zr8 S8 Br24]'
_cell_volume [1490.3234]
_cell_formula_units_Z [8]
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
[
  Zr  Zr0  8  0.0893  0.0634  0.6407  1
  S  S1  8  0.1221  0.1781  0.7968  1
  Br  Br2  8  0.1426  0.0903  0.0352  1
  Br  Br3  8  0.1527  0.3567  0.4198  1
  Br  Br4  8  0.2281  0.0370  0.2974  1
]