data_BaTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   139.23
_cell_angle_beta   120.9
_cell_angle_gamma   74.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Zn
_chemical_formula_sum   'Ba1 Tl2 Zn1'
_cell_volume   129.06
_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  0.92  1.0
  Tl  Tl1  1  0.15  0.0  0.04  1.0
  Tl  Tl2  1  0.0  0.05  0.88  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_BaTl2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   6.09
_cell_length_c   6.18
_cell_angle_alpha   119.55
_cell_angle_beta   110.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Zn
_chemical_formula_sum   'Ba1 Tl2 Zn1'
_cell_volume   129.06
_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  0.08  0.08  0.08  1.0
  Tl  Tl1  1  0.11  0.96  0.11  1.0
  Tl  Tl2  1  0.12  0.17  0.17  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

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