data_Ba5Tl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   96.63
_cell_angle_beta   96.63
_cell_angle_gamma   140.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Tl4
_chemical_formula_sum   'Ba5 Tl4'
_cell_volume   369.14
_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  0.0  1.0
  Ba  Ba1  1  0.01  0.99  0.89  1.0
  Ba  Ba2  1  0.99  0.01  0.89  1.0
  Ba  Ba3  1  0.66  0.66  0.0  1.0
  Ba  Ba4  1  0.99  0.99  0.89  1.0
  Tl  Tl5  1  0.0  0.32  0.0  1.0
  Tl  Tl6  1  0.0  0.98  0.0  1.0
  Tl  Tl7  1  0.98  0.0  0.0  1.0
  Tl  Tl8  1  0.32  0.0  0.0  1.0

data_Ba5Tl4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   15.99
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba5Tl4
_chemical_formula_sum   'Ba10 Tl8'
_cell_volume   738.28
_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  4  0.39  0.49  0.89  1.0
  Ba  Ba1  2  0.0  0.0  0.0  1.0
  Ba  Ba2  2  0.34  0.0  0.0  1.0
  Ba  Ba3  2  0.4  0.5  0.89  1.0
  Tl  Tl4  4  0.01  0.01  0.0  1.0
  Tl  Tl5  4  0.34  0.34  0.0  1.0

Ba Ba Ba Ba Ba Tl Tl Tl Tl