data_CaZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnBr
_chemical_formula_sum   'Ca1 Zn1 Br1'
_cell_volume   93.26
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.8  0.8  0.8  1.0
  Br  Br0  1  0.6  0.6  0.6  1.0

data_CaZnBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZnBr
_chemical_formula_sum   'Ca3 Zn3 Br3'
_cell_volume   279.77
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.2  1.0
  Br  Br2  3  0.0  0.0  0.4  1.0

Ca Zn Br
Ca Zn Br 0 1 - - - 0 2 - - o 0 2 - o - 0 2 o - - 1 2 o o o 
CaZnBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to four equivalent Zn(1) and three equivalent Br(1) atoms. There is one shorter (2.50 Å) and three longer (3.37 Å) Ca(1)-Zn(1) bond lengths. All Ca(1)-Br(1) bond lengths are 3.06 Å. Zn(1) is bonded in a distorted linear geometry to four equivalent Ca(1) and one Br(1) atom. The Zn(1)-Br(1) bond length is 2.50 Å. Br(1) is bonded to three equivalent Ca(1) and one Zn(1) atom to form distorted corner-sharing BrCa3Zn tetrahedra.