data_BaYTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   127.62
_cell_angle_beta   120.29
_cell_angle_gamma   83.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTl2
_chemical_formula_sum   'Ba1 Y1 Tl2'
_cell_volume   127.43
_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  0.32  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.56  0.0  0.04  1.0
  Tl  Tl2  1  0.0  0.88  0.29  1.0

data_BaYTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.77
_cell_length_c   5.79
_cell_angle_alpha   119.86
_cell_angle_beta   116.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTl2
_chemical_formula_sum   'Ba1 Y1 Tl2'
_cell_volume   127.43
_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  0.32  0.32  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.04  0.48  1.0
  Tl  Tl3  1  0.12  0.4  0.4  1.0

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