data_TlBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   133.62
_cell_angle_beta   133.62
_cell_angle_gamma   67.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBRu2
_chemical_formula_sum   'Tl1 B1 Ru2'
_cell_volume   58.63
_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  0.0  0.91  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.91  0.0  0.01  1.0
  Ru  Ru2  1  0.0  0.0  0.02  1.0

data_TlBRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   123.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBRu2
_chemical_formula_sum   'Tl2 B2 Ru4'
_cell_volume   117.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.0  0.1  1.0
  B  B1  2  0.01  0.0  0.0  1.0
  Ru  Ru2  2  0.01  0.0  0.1  1.0
  Ru  Ru3  2  0.02  0.0  0.02  1.0

Tl B Ru Ru