data_Be4Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   99.11
_cell_angle_beta   99.11
_cell_angle_gamma   133.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4Tl
_chemical_formula_sum   'Be4 Tl1'
_cell_volume   61.86
_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  0.45  0.91  0.0  1.0
  Be  Be1  1  0.91  0.41  0.0  1.0
  Be  Be2  1  0.48  0.02  0.8  1.0
  Be  Be3  1  0.02  0.52  0.8  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0

data_Be4Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   80.89
_cell_angle_beta   66.55
_cell_angle_gamma   66.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4Tl
_chemical_formula_sum   'Be4 Tl1'
_cell_volume   61.86
_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  0.22  0.8  0.46  1.0
  Be  Be1  1  0.41  0.0  0.5  1.0
  Be  Be2  1  0.72  0.8  0.5  1.0
  Be  Be3  1  0.91  0.0  0.54  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0

Be Be Be Be Tl
Be Be Be Be Tl 0 2 o + - 0 4 + + o 0 4 o + o 1 3 + o - 1 4 + o o 1 4 + + o 2 4 + o + 2 4 o o + 3 4 o o + 3 4 o + + 