data_[Zr6S2Br14]
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 [Cm]
_cell_length_a [13.1799]
_cell_length_b [7.6072]
_cell_length_c [9.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr3SBr7]
_chemical_formula_sum '[Zr6 S2 Br14]'
_cell_volume [704.8508]
_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  4  0.0591  0.2811  0.3854  1.0
  Zr  Zr1  2  0.3399  0.0000  0.3852  1.0
  S  S2  2  0.3704  0.0000  0.1525  1.0
  Br  Br3  4  0.0242  0.2503  0.6291  1.0
  Br  Br4  4  0.1325  0.2487  0.1778  1.0
  Br  Br5  2  0.2604  0.0000  0.6017  1.0
  Br  Br6  2  0.2735  0.5000  0.6293  1.0
  Br  Br7  2  0.3840  0.5000  0.1781  1.0
]