data_Ba2TlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   30.78
_cell_angle_beta   30.78
_cell_angle_gamma   30.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlRu
_chemical_formula_sum   'Ba2 Tl1 Ru1'
_cell_volume   166.47
_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  0.0  0.0  0.05  1.0
  Ba  Ba1  1  0.0  0.0  0.34  1.0
  Tl  Tl3  1  0.0  0.0  0.24  1.0
  Ru  Ru2  1  0.0  0.0  0.7  1.0

data_Ba2TlRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.23
_cell_length_b   4.75
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   107.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TlRu
_chemical_formula_sum   'Ba4 Tl2 Ru2'
_cell_volume   332.94
_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  0.0  0.0  0.66  1.0
  Ba  Ba1  2  0.0  0.0  0.95  1.0
  Tl  Tl2  2  0.0  0.0  0.76  1.0
  Ru  Ru3  2  0.0  0.0  0.3  1.0

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