data_Ca4TaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TaZn
_chemical_formula_sum   'Ca4 Ta1 Zn1'
_cell_volume   185.62
_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  0.66  0.66  0.4  1.0
  Ca  Ca1  1  0.66  0.4  0.66  1.0
  Ca  Ca2  1  0.4  0.66  0.66  1.0
  Ca  Ca3  1  0.4  0.4  0.4  1.0
  Ta  Ta4  1  0.79  0.79  0.79  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0

data_Ca4TaZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4TaZn
_chemical_formula_sum   'Ca12 Ta3 Zn3'
_cell_volume   556.87
_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  0.17  0.09  0.43  1.0
  Ca  Ca1  3  0.0  0.0  0.6  1.0
  Ta  Ta2  3  0.0  0.0  0.21  1.0
  Zn  Zn3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ta Zn
Ca Ca Ca Ca Ta Zn 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o o - 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 2 3 o o o 2 4 o o o 2 4 - o o 2 5 o + + 3 4 o o - 3 4 o - o 3 4 - o o 4 5 + + + 
Ca4TaZn crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ta(1), and one Zn(1) atom. The Ca(1)-Ca(2) bond length is 2.86 Å. Both Ca(1)-Ca(1) bond lengths are 1.65 Å. There is one shorter (3.26 Å) and one longer (3.59 Å) Ca(1)-Ta(1) bond length. The Ca(1)-Zn(1) bond length is 3.13 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ta(1) atoms. All Ca(2)-Ta(1) bond lengths are 3.81 Å. Ta(1) is bonded in a 10-coordinate geometry to three equivalent Ca(2), six equivalent Ca(1), and one Zn(1) atom. The Ta(1)-Zn(1) bond length is 3.27 Å. Zn(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Ta(1) atom.