data_Be3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   5.64
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Tl
_chemical_formula_sum   'Be6 Tl2'
_cell_volume   112.92
_cell_formula_units_Z   2
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
  Be  Be0  1  0.48  0.82  0.76  1.0
  Be  Be1  1  0.0  0.0  0.29  1.0
  Be  Be2  1  0.9  0.0  0.31  1.0
  Be  Be3  1  0.05  0.0  0.31  1.0
  Be  Be4  1  0.42  0.82  0.74  1.0
  Be  Be5  1  0.53  0.82  0.74  1.0
  Tl  Tl6  1  0.48  0.0  0.28  1.0
  Tl  Tl7  1  0.0  0.82  0.76  1.0

data_Be3Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.95
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Tl
_chemical_formula_sum   'Be6 Tl2'
_cell_volume   112.92
_cell_formula_units_Z   2
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
  Be  Be0  1  0.29  0.0  0.0  1.0
  Be  Be1  1  0.31  0.05  0.0  1.0
  Be  Be2  1  0.31  0.9  0.0  1.0
  Be  Be3  1  0.74  0.42  0.82  1.0
  Be  Be4  1  0.74  0.53  0.82  1.0
  Be  Be5  1  0.76  0.48  0.82  1.0
  Tl  Tl6  1  0.28  0.48  0.0  1.0
  Tl  Tl7  1  0.76  0.0  0.82  1.0

Be Be Be Be Be Be Tl Tl
Be Be Be Be Be Be Tl Tl 0 4 o o o 0 5 o o o 0 6 o + + 0 6 o + o 0 7 + o o 0 7 o o o 1 3 o o o 1 2 - o o 1 6 o o o 1 6 - o o 1 7 o - o 1 7 o - - 2 6 o o o 2 7 + - o 2 7 + - - 3 6 o o o 3 7 o - o 3 7 o - - 4 6 o + + 4 6 o + o 4 7 o o o 5 6 o + + 5 6 o + o 5 7 + o o 5 7 o o o 