data_TaTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.11
_cell_angle_alpha   104.04
_cell_angle_beta   104.04
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Ru
_chemical_formula_sum   'Ta1 Tl2 Ru1'
_cell_volume   79.72
_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  0.99  0.0  0.0  1.0
  Tl  Tl2  1  0.78  0.58  0.38  1.0
  Tl  Tl3  1  0.78  0.42  0.38  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_TaTl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.31
_cell_length_c   5.69
_cell_angle_alpha   116.69
_cell_angle_beta   104.04
_cell_angle_gamma   93.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Ru
_chemical_formula_sum   'Ta1 Tl2 Ru1'
_cell_volume   79.72
_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  Ta0  1  -0.0  0.0  0.99  1.0
  Tl  Tl1  1  0.8  0.42  0.2  1.0
  Tl  Tl2  1  0.96  0.58  0.36  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ta Tl Tl Ru
Ta Tl Tl Ru 0 3 + o o 1 2 o o o 