data_TlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   152.42
_cell_angle_beta   152.42
_cell_angle_gamma   39.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRu2
_chemical_formula_sum   'Tl1 Ru2'
_cell_volume   49.74
_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  Tl2  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.67  1.0
  Ru  Ru1  1  0.0  0.0  0.9  1.0

data_TlRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   109.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlRu2
_chemical_formula_sum   'Tl2 Ru4'
_cell_volume   99.48
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.17  0.5  0.67  1.0
  Ru  Ru2  2  0.4  0.5  0.9  1.0

Tl Ru Ru
Tl Ru Ru 0 2 o o - 1 2 o o o 