data_KCaTcBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTcBi
_chemical_formula_sum   'K1 Ca1 Tc1 Bi1'
_cell_volume   100.59
_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  0.85  0.85  0.85  1.0
  Tc  Tc3  1  0.69  0.69  0.69  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0

data_KCaTcBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaTcBi
_chemical_formula_sum   'K3 Ca3 Tc3 Bi3'
_cell_volume   301.78
_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  0.15  1.0
  Tc  Tc2  3  0.0  0.0  0.31  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

K Ca Tc Bi
K Ca Tc Bi 0 1 - - - 1 2 o o o 2 3 o o o 
KCaTcBi crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Tc(1) atoms to form distorted KCaTc3 trigonal pyramids that share  a cornercorner with one Tc(1)K3CaBi trigonal bipyramid, corners with six equivalent K(1)CaTc3 trigonal pyramids, and edges with three equivalent Bi(1)Ca3Tc trigonal pyramids. The K(1)-Ca(1) bond length is 1.97 Å. All K(1)-Tc(1) bond lengths are 3.03 Å. Ca(1) is bonded in a 5-coordinate geometry to one K(1), one Tc(1), and three equivalent Bi(1) atoms. The Ca(1)-Tc(1) bond length is 1.97 Å. All Ca(1)-Bi(1) bond lengths are 3.03 Å. Tc(1) is bonded to three equivalent K(1), one Ca(1), and one Bi(1) atom to form distorted TcK3CaBi trigonal bipyramids that share corners with six equivalent Tc(1)K3CaBi trigonal bipyramids,  a cornercorner with one K(1)CaTc3 trigonal pyramid, and corners with three equivalent Bi(1)Ca3Tc trigonal pyramids. The Tc(1)-Bi(1) bond length is 1.97 Å. Bi(1) is bonded to three equivalent Ca(1) and one Tc(1) atom to form distorted BiCa3Tc trigonal pyramids that share corners with three equivalent Tc(1)K3CaBi trigonal bipyramids, corners with six equivalent Bi(1)Ca3Tc trigonal pyramids, and edges with three equivalent K(1)CaTc3 trigonal pyramids.