data_NaCaTlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTlNi
_chemical_formula_sum   'Na1 Ca1 Tl1 Ni1'
_cell_volume   89.87
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.78  0.78  0.78  1.0
  Tl  Tl3  1  0.56  0.56  0.56  1.0
  Ni  Ni2  1  0.33  0.33  0.33  1.0

data_NaCaTlNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaTlNi
_chemical_formula_sum   'Na3 Ca3 Tl3 Ni3'
_cell_volume   269.6
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.22  1.0
  Tl  Tl2  3  0.0  0.0  0.44  1.0
  Ni  Ni3  3  0.0  0.0  0.67  1.0

Na Ca Tl Ni
Na Ca Tl Ni 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
NaCaNiTl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Ni(1), and three equivalent Tl(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Na(1)-Ca(1) bond lengths. All Na(1)-Ni(1) bond lengths are 2.90 Å. All Na(1)-Tl(1) bond lengths are 3.21 Å. Ca(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Ni(1), and four equivalent Tl(1) atoms. All Ca(1)-Ni(1) bond lengths are 3.21 Å. There is one shorter (2.74 Å) and three longer (3.21 Å) Ca(1)-Tl(1) bond lengths. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), three equivalent Ca(1), and four equivalent Tl(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Ni(1)-Tl(1) bond lengths. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Ca(1), and four equivalent Ni(1) atoms.