data_BaTlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlCu
_chemical_formula_sum   'Ba1 Tl1 Cu1'
_cell_volume   93.11
_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  1.0  0.64  0.1  1.0
  Tl  Tl2  1  0.29  0.32  0.6  1.0
  Cu  Cu1  1  0.0  0.0  0.57  1.0

data_BaTlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlCu
_chemical_formula_sum   'Ba1 Tl1 Cu1'
_cell_volume   93.11
_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  1.0  0.64  0.1  1.0
  Tl  Tl1  1  0.29  0.32  0.6  1.0
  Cu  Cu2  1  0.0  0.0  0.57  1.0

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