data_ZrMnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnBr4
_chemical_formula_sum   'Zr1 Mn1 Br4'
_cell_volume   160.0
_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  Zr5  1  0.15  0.15  0.15  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.23  0.23  0.38  1.0
  Br  Br1  1  0.23  0.38  0.23  1.0
  Br  Br2  1  0.38  0.23  0.23  1.0
  Br  Br3  1  0.38  0.38  0.38  1.0

data_ZrMnBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMnBr4
_chemical_formula_sum   'Zr3 Mn3 Br12'
_cell_volume   479.99
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.85  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Br  Br2  9  0.05  0.1  0.72  1.0
  Br  Br3  3  0.0  0.0  0.62  1.0

Zr Mn Br Br Br Br
ZrMnBr4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Br(1) atoms. The Zr(1)-Mn(1) bond length is 2.30 Å. All Zr(1)-Br(1) bond lengths are 2.00 Å. Mn(1) is bonded in a tetrahedral geometry to one Zr(1) and three equivalent Br(1) atoms. All Mn(1)-Br(1) bond lengths are 3.08 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 1.58 Å. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to one Zr(1), one Mn(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 0.91 Å.