data_[Zr2S4Br4]
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 [P-1]
_cell_length_a [6.8840]
_cell_length_b [6.9964]
_cell_length_c [7.9098]
_cell_angle_alpha [68.9487]
_cell_angle_beta [69.3744]
_cell_angle_gamma [60.5759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(SBr)2]
_chemical_formula_sum '[Zr2 S4 Br4]'
_cell_volume [302.3476]
_cell_formula_units_Z [2]
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  2  0.1409  0.7175  0.0003  1.0
  S  S1  2  0.0493  0.0764  0.7229  1.0
  S  S2  2  0.2354  0.9714  0.1034  1.0
  Br  Br3  2  0.1681  0.4793  0.7758  1.0
  Br  Br4  2  0.4153  0.3548  0.2242  1.0
]