data_KTcAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTcAs4
_chemical_formula_sum   'K1 Tc1 As4'
_cell_volume   130.58
_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  K4  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.01  0.01  0.01  1.0
  As  As0  1  0.04  0.04  0.01  1.0
  As  As1  1  0.04  0.01  0.04  1.0
  As  As2  1  0.01  0.04  0.04  1.0
  As  As3  1  0.01  0.01  0.01  1.0

data_KTcAs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   13.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTcAs4
_chemical_formula_sum   'K3 Tc3 As12'
_cell_volume   391.73
_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
  Tc  Tc1  3  0.0  0.0  0.99  1.0
  As  As2  9  0.02  0.01  0.97  1.0
  As  As3  3  0.0  0.0  0.99  1.0

K Tc As As As As 0 5 o o o 0 1 o o o 1 5 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
KTcAs4 is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three KTcAs4 clusters. K(1) is bonded in a single-bond geometry to one Tc(1) atom. The K(1)-Tc(1) bond length is 0.19 Å. Tc(1) is bonded in a distorted single-bond geometry to one K(1) and one As(2) atom. The Tc(1)-As(2) bond length is 0.02 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a single-bond geometry to one Tc(1) and three equivalent As(1) atoms. All As(2)-As(1) bond lengths are 0.23 Å. In the second As site, As(1) is bonded in a single-bond geometry to one As(2) atom.