data_TaTlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   151.22
_cell_angle_beta   151.22
_cell_angle_gamma   41.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlRu
_chemical_formula_sum   'Ta1 Tl1 Ru1'
_cell_volume   56.08
_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
  Ta  Ta1  1  0.0  0.0  0.51  1.0
  Tl  Tl2  1  0.0  0.0  0.94  1.0
  Ru  Ru0  1  0.0  0.0  0.22  1.0

data_TaTlRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   110.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTlRu
_chemical_formula_sum   'Ta2 Tl2 Ru2'
_cell_volume   112.17
_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
  Ta  Ta0  2  0.01  0.5  0.51  1.0
  Tl  Tl1  2  0.44  0.5  0.94  1.0
  Ru  Ru2  2  0.22  0.0  0.22  1.0

Ta Tl Ru
Ta Tl Ru 0 2 o o o 1 2 o o + 