data_KSrCaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrCaBi
_chemical_formula_sum   'K1 Sr1 Ca1 Bi1'
_cell_volume   163.1
_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
  Sr  Sr3  1  0.34  0.34  0.34  1.0
  Ca  Ca1  1  0.17  0.17  0.17  1.0
  Bi  Bi0  1  0.5  0.5  0.5  1.0

data_KSrCaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSrCaBi
_chemical_formula_sum   'K3 Sr3 Ca3 Bi3'
_cell_volume   489.29
_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
  Sr  Sr1  3  0.0  0.0  0.66  1.0
  Ca  Ca2  3  0.0  0.0  0.83  1.0
  Bi  Bi3  3  0.0  0.0  0.5  1.0

K Sr Ca Bi
K Sr Ca Bi 0 2 o o o 1 2 o o o 1 3 o o o 
KSrCaBi crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one Ca(1) atom. All K(1)-Sr(1) bond lengths are 3.54 Å. The K(1)-Ca(1) bond length is 2.53 Å. Sr(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Ca(1), and one Bi(1) atom. The Sr(1)-Ca(1) bond length is 2.53 Å. The Sr(1)-Bi(1) bond length is 2.53 Å. Ca(1) is bonded to one K(1), one Sr(1), and three equivalent Bi(1) atoms to form CaKSrBi3 trigonal bipyramids that share corners with six equivalent Ca(1)KSrBi3 trigonal bipyramids and  a cornercorner with one Bi(1)SrCa3 trigonal pyramid. All Ca(1)-Bi(1) bond lengths are 3.54 Å. Bi(1) is bonded to one Sr(1) and three equivalent Ca(1) atoms to form distorted BiSrCa3 trigonal pyramids that share  a cornercorner with one Ca(1)KSrBi3 trigonal bipyramid and corners with six equivalent Bi(1)SrCa3 trigonal pyramids.