data_Be2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   142.55
_cell_angle_beta   139.99
_cell_angle_gamma   55.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbTl
_chemical_formula_sum   'Be2 Nb1 Tl1'
_cell_volume   61.3
_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
  Be  Be0  1  0.0  0.0  0.35  1.0
  Be  Be1  1  0.74  0.0  0.87  1.0
  Nb  Nb2  1  0.0  0.0  0.79  1.0
  Tl  Tl3  1  0.0  0.85  0.53  1.0

data_Be2NbTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.7
_cell_length_c   5.41
_cell_angle_alpha   110.01
_cell_angle_beta   108.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbTl
_chemical_formula_sum   'Be2 Nb1 Tl1'
_cell_volume   61.3
_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
  Be  Be0  1  0.0  0.35  0.35  1.0
  Be  Be1  1  0.0  0.87  0.14  1.0
  Nb  Nb2  1  0.0  0.79  0.79  1.0
  Tl  Tl3  1  0.15  0.68  0.68  1.0

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