data_CaTlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.31
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlRu2
_chemical_formula_sum   'Ca1 Tl1 Ru2'
_cell_volume   84.5
_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
  Ca  Ca0  1  0.55  0.0  0.73  1.0
  Tl  Tl3  1  0.16  0.15  0.87  1.0
  Ru  Ru1  1  0.88  0.15  0.46  1.0
  Ru  Ru2  1  0.09  0.0  0.17  1.0

data_CaTlRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.31
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlRu2
_chemical_formula_sum   'Ca1 Tl1 Ru2'
_cell_volume   84.5
_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
  Ca  Ca0  1  0.55  0.0  0.73  1.0
  Tl  Tl1  1  0.16  0.15  0.87  1.0
  Ru  Ru2  1  0.09  0.0  0.17  1.0
  Ru  Ru3  1  0.88  0.15  0.46  1.0

Ca Tl Ru Ru