data_Ca4LaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4LaTc
_chemical_formula_sum   'Ca4 La1 Tc1'
_cell_volume   211.02
_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
  Ca  Ca0  1  0.92  0.92  0.54  1.0
  Ca  Ca1  1  0.92  0.54  0.92  1.0
  Ca  Ca2  1  0.54  0.92  0.92  1.0
  Ca  Ca3  1  0.54  0.54  0.54  1.0
  La  La4  1  0.09  0.09  0.09  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0

data_Ca4LaTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   16.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4LaTc
_chemical_formula_sum   'Ca12 La3 Tc3'
_cell_volume   633.05
_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
  Ca  Ca0  9  0.21  0.41  0.88  1.0
  Ca  Ca1  3  0.0  0.0  0.46  1.0
  La  La2  3  0.0  0.0  0.91  1.0
  Tc  Tc3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca La Tc
Ca Ca Ca Ca La Tc 0 1 o o o 0 2 o o o 0 4 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 o o o 1 4 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o + + 3 5 + o + 3 5 + + o 4 5 o o o 
Ca4LaTc crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one La(1), and two equivalent Tc(1) atoms. Both Ca(1)-Ca(1) bond lengths are 2.54 Å. Both Ca(1)-Ca(2) bond lengths are 3.62 Å. The Ca(1)-La(1) bond length is 2.46 Å. There is one shorter (3.12 Å) and one longer (3.76 Å) Ca(1)-Tc(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms. La(1) is bonded in a single-bond geometry to three equivalent Ca(1) and one Tc(1) atom. The La(1)-Tc(1) bond length is 1.44 Å. Tc(1) is bonded in a single-bond geometry to six equivalent Ca(1) and one La(1) atom.