data_BeNbTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.89
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbTl2
_chemical_formula_sum   'Be1 Nb1 Tl2'
_cell_volume   77.49
_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  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.14  1.0
  Tl  Tl2  1  0.59  0.94  0.81  1.0
  Tl  Tl3  1  0.59  0.94  0.47  1.0

data_BeNbTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.89
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbTl2
_chemical_formula_sum   'Be1 Nb1 Tl2'
_cell_volume   77.49
_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  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.14  1.0
  Tl  Tl2  1  0.59  0.94  0.47  1.0
  Tl  Tl3  1  0.59  0.94  0.81  1.0

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