data_TiTlZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   2.88
_cell_angle_alpha   102.52
_cell_angle_beta   102.52
_cell_angle_gamma   119.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlZn2
_chemical_formula_sum   'Ti1 Tl1 Zn2'
_cell_volume   73.77
_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  0.89  0.0  0.0  1.0
  Zn  Zn2  1  0.83  0.55  0.3  1.0
  Zn  Zn3  1  0.83  0.45  0.3  1.0

data_TiTlZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.24
_cell_length_c   5.7
_cell_angle_alpha   116.13
_cell_angle_beta   102.52
_cell_angle_gamma   94.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlZn2
_chemical_formula_sum   'Ti1 Tl1 Zn2'
_cell_volume   73.77
_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  -0.0  0.0  0.89  1.0
  Zn  Zn2  1  0.75  0.45  0.28  1.0
  Zn  Zn3  1  0.85  0.55  0.38  1.0

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