data_BaTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Ru
_chemical_formula_sum   'Ba1 Tl2 Ru1'
_cell_volume   110.68
_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
  Ba  Ba0  1  0.31  0.31  0.0  1.0
  Tl  Tl2  1  0.0  0.31  0.59  1.0
  Tl  Tl3  1  0.31  0.0  0.59  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_BaTl2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTl2Ru
_chemical_formula_sum   'Ba2 Tl4 Ru2'
_cell_volume   221.36
_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
  Ba  Ba0  2  0.31  0.0  0.0  1.0
  Tl  Tl1  4  0.16  0.16  0.59  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Ba Tl Tl Ru
Ba Tl Tl Ru 0 3 o o o 1 2 o o o 