data_BaTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cu
_chemical_formula_sum   'Ba1 Tl2 Cu1'
_cell_volume   116.8
_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  0.92  0.92  0.12  1.0
  Tl  Tl2  1  0.92  0.92  0.56  1.0
  Tl  Tl3  1  0.0  0.0  0.66  1.0
  Cu  Cu1  1  0.0  0.0  0.37  1.0

data_BaTl2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTl2Cu
_chemical_formula_sum   'Ba2 Tl4 Cu2'
_cell_volume   233.6
_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  0.42  0.5  0.12  1.0
  Tl  Tl1  2  0.0  0.0  0.66  1.0
  Tl  Tl2  2  0.42  0.5  0.56  1.0
  Cu  Cu3  2  0.0  0.0  0.37  1.0

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