data_TiTlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   141.6
_cell_angle_beta   141.6
_cell_angle_gamma   55.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlBr2
_chemical_formula_sum   'Ti1 Tl1 Br2'
_cell_volume   107.77
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.15  0.0  0.9  1.0
  Br  Br0  1  0.0  0.0  0.8  1.0
  Br  Br1  1  0.0  0.15  0.9  1.0

data_TiTlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.55
_cell_angle_alpha   109.2
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlBr2
_chemical_formula_sum   'Ti1 Tl1 Br2'
_cell_volume   107.77
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.9  0.75  0.75  1.0
  Br  Br2  1  0.75  0.9  0.75  1.0
  Br  Br3  1  0.8  0.8  0.8  1.0

Ti Tl Br Br
Ti Tl Br Br 0 3 o o - 0 2 o o - 0 1 o o - 1 2 o o o 2 3 o o o 