data_BeTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   3.81
_cell_angle_alpha   106.92
_cell_angle_beta   106.92
_cell_angle_gamma   107.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlB2
_chemical_formula_sum   'Be1 Tl1 B2'
_cell_volume   52.18
_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  Be2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.4  0.0  0.0  1.0
  B  B0  1  0.26  0.36  0.66  1.0
  B  B1  1  0.26  0.64  0.66  1.0

data_BeTlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.06
_cell_length_c   4.06
_cell_angle_alpha   107.64
_cell_angle_beta   106.92
_cell_angle_gamma   106.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlB2
_chemical_formula_sum   'Be1 Tl1 B2'
_cell_volume   52.18
_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
  Tl  Tl1  1  -0.0  0.4  0.0  1.0
  B  B2  1  0.66  0.26  0.36  1.0
  B  B3  1  0.66  0.26  0.64  1.0

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