data_SrCaNbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaNbTl
_chemical_formula_sum   'Sr1 Ca1 Nb1 Tl1'
_cell_volume   114.84
_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
  Sr  Sr2  1  0.93  0.93  0.93  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.86  0.86  0.86  1.0
  Tl  Tl3  1  0.79  0.79  0.79  1.0

data_SrCaNbTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCaNbTl
_chemical_formula_sum   'Sr3 Ca3 Nb3 Tl3'
_cell_volume   344.52
_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
  Sr  Sr0  3  0.0  0.0  0.07  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.14  1.0
  Tl  Tl3  3  0.0  0.0  0.21  1.0

Sr Ca Nb Tl
Sr Ca Nb Tl 0 2 o o o 0 1 + + + 2 3 o o o 
SrCaNbTl crystallizes in the trigonal R3m space group. Sr(1) is bonded in a linear geometry to one Ca(1) and one Nb(1) atom. The Sr(1)-Ca(1) bond length is 0.95 Å. The Sr(1)-Nb(1) bond length is 0.95 Å. Ca(1) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent Tl(1) atoms. All Ca(1)-Tl(1) bond lengths are 3.54 Å. Nb(1) is bonded in a linear geometry to one Sr(1) and one Tl(1) atom. The Nb(1)-Tl(1) bond length is 0.95 Å. Tl(1) is bonded to three equivalent Ca(1) and one Nb(1) atom to form distorted corner-sharing TlCa3Nb tetrahedra.