data_KZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrMo2
_chemical_formula_sum   'K1 Zr1 Mo2'
_cell_volume   82.38
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.45  0.45  0.45  1.0
  Mo  Mo1  1  0.18  0.18  0.18  1.0
  Mo  Mo2  1  0.73  0.73  0.73  1.0

data_KZrMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrMo2
_chemical_formula_sum   'K3 Zr3 Mo6'
_cell_volume   247.15
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.55  1.0
  Mo  Mo2  3  0.0  0.0  0.27  1.0
  Mo  Mo3  3  0.0  0.0  0.82  1.0

K Zr Mo Mo
K Zr Mo Mo 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
KZrMo2 is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1), one Mo(1), and four equivalent Mo(2) atoms. All K(1)-Zr(1) bond lengths are 3.17 Å. The K(1)-Mo(1) bond length is 2.16 Å. There are three shorter (2.91 Å) and one longer (3.27 Å) K(1)-Mo(2) bond length. Zr(1) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Mo(1), and four equivalent Mo(2) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Zr(1)-Mo(1) bond length. There are three shorter (2.91 Å) and one longer (3.27 Å) Zr(1)-Mo(2) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one K(1) and four equivalent Zr(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted body-centered cubic geometry to four equivalent K(1) and four equivalent Zr(1) atoms.