data_BaZr2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Tl
_chemical_formula_sum   'Ba1 Zr2 Tl1'
_cell_volume   109.87
_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
  Zr  Zr2  1  0.71  0.57  0.65  1.0
  Zr  Zr3  1  0.71  0.43  0.65  1.0
  Tl  Tl1  1  0.43  0.0  0.0  1.0

data_BaZr2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   109.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Tl
_chemical_formula_sum   'Ba1 Zr2 Tl1'
_cell_volume   109.87
_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
  Zr  Zr1  1  0.65  0.71  0.43  1.0
  Zr  Zr2  1  0.65  0.71  0.57  1.0
  Tl  Tl3  1  -0.0  0.43  0.0  1.0

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