data_KCaNiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaNiBi
_chemical_formula_sum   'K1 Ca1 Ni1 Bi1'
_cell_volume   99.72
_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  K2  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.84  0.84  0.84  1.0
  Ni  Ni3  1  0.52  0.52  0.52  1.0
  Bi  Bi0  1  0.68  0.68  0.68  1.0

data_KCaNiBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaNiBi
_chemical_formula_sum   'K3 Ca3 Ni3 Bi3'
_cell_volume   299.17
_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
  Ca  Ca1  3  0.0  0.0  0.16  1.0
  Ni  Ni2  3  0.0  0.0  0.48  1.0
  Bi  Bi3  3  0.0  0.0  0.32  1.0

K Ca Ni Bi
K Ca Ni Bi 0 1 - - - 1 3 o o o 2 3 o o o 
KCaNiBi crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Bi(1) atoms to form distorted KCaBi3 trigonal pyramids that share  a cornercorner with one Bi(1)K3CaNi trigonal bipyramid, corners with six equivalent K(1)CaBi3 trigonal pyramids, and edges with three equivalent Ni(1)Ca3Bi trigonal pyramids. The K(1)-Ca(1) bond length is 2.04 Å. All K(1)-Bi(1) bond lengths are 3.01 Å. Ca(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Ni(1), and one Bi(1) atom. All Ca(1)-Ni(1) bond lengths are 3.01 Å. The Ca(1)-Bi(1) bond length is 2.04 Å. Ni(1) is bonded to three equivalent Ca(1) and one Bi(1) atom to form distorted NiCa3Bi trigonal pyramids that share corners with three equivalent Bi(1)K3CaNi trigonal bipyramids, corners with six equivalent Ni(1)Ca3Bi trigonal pyramids, and edges with three equivalent K(1)CaBi3 trigonal pyramids. The Ni(1)-Bi(1) bond length is 2.04 Å. Bi(1) is bonded to three equivalent K(1), one Ca(1), and one Ni(1) atom to form distorted BiK3CaNi trigonal bipyramids that share corners with six equivalent Bi(1)K3CaNi trigonal bipyramids,  a cornercorner with one K(1)CaBi3 trigonal pyramid, and corners with three equivalent Ni(1)Ca3Bi trigonal pyramids.