data_BaTl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   146.6
_cell_angle_beta   146.6
_cell_angle_gamma   47.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cl
_chemical_formula_sum   'Ba1 Tl2 Cl1'
_cell_volume   143.22
_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  0.13  1.0
  Tl  Tl2  1  0.24  0.0  0.56  1.0
  Tl  Tl3  1  0.0  0.24  0.56  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaTl2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   113.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTl2Cl
_chemical_formula_sum   'Ba2 Tl4 Cl2'
_cell_volume   286.44
_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  0.13  0.0  0.13  1.0
  Tl  Tl1  4  0.44  0.12  0.32  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ba Tl Tl Cl
Ba Tl Tl Cl 0 3 o o o 1 2 o o o 