data_BaNa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.47
_cell_length_b   11.47
_cell_length_c   11.47
_cell_angle_alpha   20.65
_cell_angle_beta   20.65
_cell_angle_gamma   20.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Tl
_chemical_formula_sum   'Ba1 Na2 Tl1'
_cell_volume   164.05
_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  0.57  1.0
  Na  Na1  1  0.0  0.0  0.37  1.0
  Na  Na2  1  0.0  0.0  0.12  1.0
  Tl  Tl3  1  0.0  0.0  0.07  1.0

data_BaNa2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   4.11
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNa2Tl
_chemical_formula_sum   'Ba2 Na4 Tl2'
_cell_volume   328.1
_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  0.43  1.0
  Na  Na1  2  0.0  0.0  0.63  1.0
  Na  Na2  2  0.0  0.0  0.88  1.0
  Tl  Tl3  2  0.0  0.0  0.93  1.0

Ba Na Na Tl
Ba Na Na Tl 0 1 o o o 2 3 o o o 