data_ZrCrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBr
_chemical_formula_sum   'Zr1 Cr1 Br1'
_cell_volume   63.07
_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  Zr2  1  0.16  0.16  0.16  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.58  0.58  0.58  1.0

data_ZrCrBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCrBr
_chemical_formula_sum   'Zr3 Cr3 Br3'
_cell_volume   189.2
_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  0.84  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.42  1.0

Zr Cr Br
Zr Cr Br 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o - - 1 2 - o - 1 2 - - o 
ZrCrBr crystallizes in the trigonal R3m space group. Zr(1) is bonded to one Cr(1) and three equivalent Br(1) atoms to form distorted ZrCrBr3 tetrahedra that share corners with three equivalent Cr(1)ZrBr3 tetrahedra, corners with six equivalent Zr(1)CrBr3 tetrahedra, and edges with three equivalent Cr(1)ZrBr3 tetrahedra. The Zr(1)-Cr(1) bond length is 1.74 Å. All Zr(1)-Br(1) bond lengths are 2.75 Å. Cr(1) is bonded to one Zr(1) and three equivalent Br(1) atoms to form distorted CrZrBr3 tetrahedra that share corners with three equivalent Zr(1)CrBr3 tetrahedra, corners with six equivalent Cr(1)ZrBr3 tetrahedra, and edges with three equivalent Zr(1)CrBr3 tetrahedra. All Cr(1)-Br(1) bond lengths are 2.75 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Cr(1) atoms.