data_CaYNbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYNbTl
_chemical_formula_sum   'Ca1 Y1 Nb1 Tl1'
_cell_volume   102.49
_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
  Y  Y3  1  0.86  0.86  0.86  1.0
  Nb  Nb1  1  0.57  0.57  0.57  1.0
  Tl  Tl2  1  0.71  0.71  0.71  1.0

data_CaYNbTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYNbTl
_chemical_formula_sum   'Ca3 Y3 Nb3 Tl3'
_cell_volume   307.47
_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
  Y  Y1  3  0.0  0.0  0.14  1.0
  Nb  Nb2  3  0.0  0.0  0.43  1.0
  Tl  Tl3  3  0.0  0.0  0.29  1.0

Ca Y Nb Tl
Ca Y Nb Tl 0 1 - - - 1 3 o o o 2 3 o o o 
CaYNbTl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Y(1) and three equivalent Tl(1) atoms. The Ca(1)-Y(1) bond length is 1.84 Å. All Ca(1)-Tl(1) bond lengths are 3.09 Å. Y(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Nb(1), and one Tl(1) atom. All Y(1)-Nb(1) bond lengths are 3.09 Å. The Y(1)-Tl(1) bond length is 1.84 Å. Nb(1) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Tl(1) atom. The Nb(1)-Tl(1) bond length is 1.84 Å. Tl(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Nb(1) atom.