data_NaTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.59
_cell_angle_alpha   104.6
_cell_angle_beta   104.6
_cell_angle_gamma   49.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Cu
_chemical_formula_sum   'Na1 Tl2 Cu1'
_cell_volume   104.49
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.01  0.0  0.94  1.0
  Tl  Tl3  1  0.64  0.0  0.39  1.0
  Cu  Cu0  1  0.32  0.0  0.16  1.0

data_NaTl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.66
_cell_length_c   6.59
_cell_angle_alpha   104.6
_cell_angle_beta   90.0
_cell_angle_gamma   114.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Cu
_chemical_formula_sum   'Na1 Tl2 Cu1'
_cell_volume   104.49
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.36  0.61  1.0
  Tl  Tl2  1  0.0  0.99  0.06  1.0
  Cu  Cu3  1  0.0  0.68  0.84  1.0

Na Tl Tl Cu
Na Tl Tl Cu 0 1 o o - 0 3 o o o 1 3 o o + 2 3 o o o 