data_KYMgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYMgNi
_chemical_formula_sum   'K1 Y1 Mg1 Ni1'
_cell_volume   97.3
_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  0.65  0.65  0.65  1.0
  Y  Y3  1  0.83  0.83  0.83  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.48  0.48  0.48  1.0

data_KYMgNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KYMgNi
_chemical_formula_sum   'K3 Y3 Mg3 Ni3'
_cell_volume   291.91
_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  0.35  1.0
  Y  Y1  3  0.0  0.0  0.17  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.52  1.0

K Y Mg Ni
K Y Mg Ni 0 3 o o o 0 1 o o o 1 2 + + + 
KMgYNi crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one Y(1), and one Ni(1) atom. All K(1)-Mg(1) bond lengths are 2.99 Å. The K(1)-Y(1) bond length is 2.21 Å. The K(1)-Ni(1) bond length is 2.21 Å. Mg(1) is bonded to three equivalent K(1) and one Y(1) atom to form MgK3Y trigonal pyramids that share corners with three equivalent Y(1)KMgNi3 trigonal bipyramids and corners with six equivalent Mg(1)K3Y trigonal pyramids. The Mg(1)-Y(1) bond length is 2.21 Å. Y(1) is bonded to one K(1), one Mg(1), and three equivalent Ni(1) atoms to form distorted YKMgNi3 trigonal bipyramids that share corners with six equivalent Y(1)KMgNi3 trigonal bipyramids and corners with three equivalent Mg(1)K3Y trigonal pyramids. All Y(1)-Ni(1) bond lengths are 2.99 Å. Ni(1) is bonded in a distorted single-bond geometry to one K(1) and three equivalent Y(1) atoms.