data_CaTcNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcNi4
_chemical_formula_sum   'Ca1 Tc1 Ni4'
_cell_volume   81.7
_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  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.72  0.72  0.72  1.0
  Ni  Ni1  1  0.59  0.3  0.59  1.0
  Ni  Ni2  1  0.3  0.59  0.59  1.0
  Ni  Ni3  1  0.3  0.3  0.3  1.0
  Ni  Ni4  1  0.59  0.59  0.3  1.0

data_CaTcNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTcNi4
_chemical_formula_sum   'Ca3 Tc3 Ni12'
_cell_volume   245.1
_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  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.28  1.0
  Ni  Ni2  9  0.2  0.1  0.51  1.0
  Ni  Ni3  3  0.0  0.0  0.7  1.0

Ca Tc Ni Ni Ni Ni
Ca Tc Ni Ni Ni Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 4 - o o 0 4 o - o 0 4 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 5 o o o 1 5 o o + 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 4 + o o 1 4 o + o 1 4 o o + 2 3 o o o 2 5 o o o 2 4 + o o 2 4 o o + 2 4 o o o 3 5 o o o 3 4 o + o 3 4 o o + 3 4 o o o 4 5 - o o 4 5 o - o 4 5 o o o 
CaTcNi4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Tc(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. All Ca(1)-Tc(1) bond lengths are 2.89 Å. All Ca(1)-Ni(1) bond lengths are 2.86 Å. All Ca(1)-Ni(2) bond lengths are 2.85 Å. Tc(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ni(1) atoms. All Tc(1)-Ni(1) bond lengths are 2.34 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted trigonal planar geometry to three equivalent Ca(1) atoms. In the second Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ca(1), one Tc(1), and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 1.44 Å.