data_TlB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.39
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Ru
_chemical_formula_sum   'Tl1 B2 Ru1'
_cell_volume   55.44
_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
  Tl  Tl3  1  0.54  0.69  0.0  1.0
  B  B0  1  0.0  0.69  0.65  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.54  0.0  0.65  1.0

data_TlB2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.39
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Ru
_chemical_formula_sum   'Tl1 B2 Ru1'
_cell_volume   55.44
_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
  Tl  Tl0  1  0.54  0.69  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.69  0.65  1.0
  Ru  Ru3  1  0.54  0.0  0.65  1.0

Tl B B Ru
Tl B B Ru 0 2 o + o 0 2 + + o 0 3 o + - 1 3 - + o 1 3 o + o 1 2 o + + 