data_BaTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   116.67
_cell_angle_beta   116.67
_cell_angle_gamma   116.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl3
_chemical_formula_sum   'Ba1 Tl3'
_cell_volume   140.38
_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
  Tl  Tl1  1  0.86  0.35  0.24  1.0
  Tl  Tl2  1  0.0  0.3  0.24  1.0
  Tl  Tl3  1  0.14  0.35  0.24  1.0

data_BaTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   116.67
_cell_angle_beta   100.64
_cell_angle_gamma   100.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl3
_chemical_formula_sum   'Ba1 Tl3'
_cell_volume   140.38
_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
  Tl  Tl1  1  0.24  0.38  0.89  1.0
  Tl  Tl2  1  0.24  0.24  0.94  1.0
  Tl  Tl3  1  0.24  0.1  0.89  1.0

Ba Tl Tl Tl
Ba Tl Tl Tl 0 3 o o o 1 2 + o o 2 3 o o o 