data_CaTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiTl2
_chemical_formula_sum   'Ca1 Ti1 Tl2'
_cell_volume   100.06
_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
  Ti  Ti1  1  0.62  0.62  0.0  1.0
  Tl  Tl2  1  0.62  0.0  0.83  1.0
  Tl  Tl3  1  0.0  0.62  0.83  1.0

data_CaTiTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiTl2
_chemical_formula_sum   'Ca2 Ti2 Tl4'
_cell_volume   200.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.12  0.5  0.0  1.0
  Tl  Tl2  4  0.31  0.31  0.83  1.0

Ca Ti Tl Tl
Ca Ti Tl Tl 0 2 - o - 0 3 o - - 1 2 o + - 1 3 + o - 