data_[Zr2Au2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3245]
_cell_length_b [7.2483]
_cell_length_c [6.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrAuBr6]
_chemical_formula_sum '[Zr2 Au2 Br12]'
_cell_volume [575.2539]
_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  0.0000  0.0000  0.0000  1.0
  Au  Au1  2  0.0000  0.5000  0.5000  1.0
  Br  Br2  8  0.0937  0.2578  0.8345  1.0
  Br  Br3  4  0.1684  0.0000  0.3835  1.0
]