data_Be2TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2TlCl
_chemical_formula_sum   'Be2 Tl1 Cl1'
_cell_volume   70.98
_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  0.69  0.26  0.51  1.0
  Be  Be1  1  0.69  0.74  0.51  1.0
  Tl  Tl3  1  0.39  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Be2TlCl
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.02
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Be2TlCl
_chemical_formula_sum   'Be2 Tl1 Cl1'
_cell_volume   71.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.5  0.26  0.31  1.0
  Tl  Tl1  1  0.0  0.0  0.61  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

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