data_ZrPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   3.49
_cell_angle_alpha   107.27
_cell_angle_beta   107.27
_cell_angle_gamma   111.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtBr2
_chemical_formula_sum   'Zr1 Pt1 Br2'
_cell_volume   84.89
_cell_formula_units_Z   1
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  Zr3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.12  0.0  0.0  1.0
  Br  Br0  1  0.56  0.29  0.0  1.0
  Br  Br1  1  0.56  0.71  0.0  1.0

data_ZrPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.31
_cell_length_c   5.54
_cell_angle_alpha   117.85
_cell_angle_beta   107.27
_cell_angle_gamma   92.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPtBr2
_chemical_formula_sum   'Zr1 Pt1 Br2'
_cell_volume   84.89
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  -0.0  0.0  0.12  1.0
  Br  Br2  1  0.29  0.29  0.85  1.0
  Br  Br3  1  0.71  0.71  0.27  1.0

Zr Pt Br Br
ZrPtBr2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Pt(1), one Br(1), and one Br(2) atom. The Zr(1)-Pt(1) bond length is 0.68 Å. The Zr(1)-Br(1) bond length is 3.37 Å. The Zr(1)-Br(2) bond length is 2.38 Å. Pt(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Br(1) atoms. There is one shorter (2.38 Å) and one longer (3.07 Å) Pt(1)-Br(1) bond length. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Pt(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.32 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Br(1) atom.