data_TlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRu2
_chemical_formula_sum   'Tl1 Ru2'
_cell_volume   51.3
_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  0.22  0.28  0.5  1.0
  Ru  Ru1  1  0.0  0.56  0.5  1.0

data_TlRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.44
_cell_length_b   3.01
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlRu2
_chemical_formula_sum   'Tl1 Ru2'
_cell_volume   51.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.5  0.56  1.0
  Ru  Ru2  1  0.22  0.5  0.28  1.0

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