data_CaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2
_chemical_formula_sum   'Ca4 Tl8'
_cell_volume   440.34
_cell_formula_units_Z   4
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  0.8  0.0  0.8  1.0
  Ca  Ca1  1  0.0  0.8  0.8  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.8  0.8  0.0  1.0
  Tl  Tl4  1  0.91  0.71  0.7  1.0
  Tl  Tl5  1  0.7  0.9  0.91  1.0
  Tl  Tl6  1  0.71  0.7  0.91  1.0
  Tl  Tl7  1  0.9  0.91  0.7  1.0
  Tl  Tl8  1  0.7  0.91  0.71  1.0
  Tl  Tl9  1  0.91  0.7  0.9  1.0
  Tl  Tl10  1  0.9  0.9  0.9  1.0
  Tl  Tl11  1  0.71  0.71  0.71  1.0

data_CaTl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.76
_cell_length_b   10.76
_cell_length_c   13.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTl2
_chemical_formula_sum   'Ca12 Tl24'
_cell_volume   1321.02
_cell_formula_units_Z   12
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  0.13  0.07  0.87  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  9  0.07  0.13  0.84  1.0
  Tl  Tl3  9  0.13  0.07  0.77  1.0
  Tl  Tl4  3  0.0  0.0  0.71  1.0
  Tl  Tl5  3  0.0  0.0  0.9  1.0

Ca Ca Ca Ca Tl Tl Tl Tl Tl Tl Tl Tl
Ca Ca Ca Ca Tl Tl Tl Tl Tl Tl Tl Tl 0 8 o - o 0 5 o - o 0 7 o - o 0 10 o - o 1 4 - o o 1 9 - o o 1 7 - o o 1 10 - o o 2 10 - - - 3 6 o o - 3 5 o o - 3 9 o o - 3 10 o o - 4 11 o o o 4 7 o o o 4 9 o o o 5 6 o o o 5 10 o o o 5 8 o o o 6 11 o o o 6 9 o o o 7 8 o o o 7 10 o o o 8 11 o o o 9 10 o o o 