data_BaZnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnP
_chemical_formula_sum   'Ba1 Zn1 P1'
_cell_volume   94.23
_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
  Ba  Ba0  1  0.81  0.81  0.81  1.0
  Zn  Zn2  1  0.42  0.42  0.42  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_BaZnP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZnP
_chemical_formula_sum   'Ba3 Zn3 P3'
_cell_volume   282.7
_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
  Ba  Ba0  3  0.0  0.0  0.19  1.0
  Zn  Zn1  3  0.0  0.0  0.58  1.0
  P  P2  3  0.0  0.0  0.0  1.0

Ba Zn P
Ba Zn P 0 1 o o + 0 1 o + o 0 1 + o o 0 2 + + + 1 2 o o + 1 2 o + o 1 2 + o o 
BaZnP is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Zn(1) and four equivalent P(1) atoms. All Ba(1)-Zn(1) bond lengths are 3.03 Å. There is one shorter (2.43 Å) and three longer (3.43 Å) Ba(1)-P(1) bond lengths. Zn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba(1) atoms. P(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) atoms.