data_Ti2BeTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeTl
_chemical_formula_sum   'Ti2 Be1 Tl1'
_cell_volume   67.43
_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  Ti1  1  0.39  0.02  0.5  1.0
  Ti  Ti2  1  0.39  0.98  0.5  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.78  0.0  0.0  1.0

data_Ti2BeTl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.9
_cell_length_b   3.0
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   110.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2BeTl
_chemical_formula_sum   'Ti2 Be1 Tl1'
_cell_volume   67.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.39  0.5  0.98  1.0
  Ti  Ti1  1  0.39  0.5  0.02  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.78  0.0  0.0  1.0

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