data_SrMnZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMnZn
_chemical_formula_sum   'Sr1 Mn1 Zn1'
_cell_volume   83.84
_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
  Sr  Sr1  1  0.47  0.47  0.47  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.21  0.21  0.21  1.0

data_SrMnZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrMnZn
_chemical_formula_sum   'Sr3 Mn3 Zn3'
_cell_volume   251.52
_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
  Sr  Sr0  3  0.0  0.0  0.53  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  3  0.0  0.0  0.79  1.0

Sr Mn Zn
Sr Mn Zn 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 
SrMnZn is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Zn(1) atoms. There are three shorter (3.30 Å) and three longer (3.66 Å) Sr(1)-Mn(1) bond lengths. There are three shorter (2.96 Å) and one longer (3.17 Å) Sr(1)-Zn(1) bond length. Mn(1) is bonded in a 10-coordinate geometry to six equivalent Sr(1) and four equivalent Zn(1) atoms. There is one shorter (2.54 Å) and three longer (3.20 Å) Mn(1)-Zn(1) bond lengths. Zn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Mn(1) atoms.