data_TiBe2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   144.59
_cell_angle_beta   136.8
_cell_angle_gamma   57.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Tl
_chemical_formula_sum   'Ti1 Be2 Tl1'
_cell_volume   60.13
_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  0.36  1.0
  Be  Be0  1  0.0  0.0  1.0  1.0
  Be  Be1  1  0.0  0.97  0.9  1.0
  Tl  Tl3  1  0.63  0.0  0.53  1.0

data_TiBe2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.94
_cell_length_c   5.35
_cell_angle_alpha   111.6
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Tl
_chemical_formula_sum   'Ti1 Be2 Tl1'
_cell_volume   60.13
_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  0.64  0.64  0.64  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.1  0.06  0.06  1.0
  Tl  Tl3  1  0.09  0.47  0.09  1.0

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