data_LiTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   135.83
_cell_angle_beta   135.83
_cell_angle_gamma   64.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Cu
_chemical_formula_sum   'Li1 Tl2 Cu1'
_cell_volume   83.31
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.1  0.0  0.36  1.0
  Tl  Tl3  1  0.0  0.0  0.73  1.0
  Cu  Cu0  1  0.0  0.1  0.36  1.0

data_LiTl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.58
_cell_angle_alpha   112.08
_cell_angle_beta   112.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Cu
_chemical_formula_sum   'Li1 Tl2 Cu1'
_cell_volume   83.31
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.27  0.0  0.27  1.0
  Tl  Tl2  1  0.64  0.0  0.73  1.0
  Cu  Cu3  1  0.73  0.1  0.73  1.0

Li Tl Tl Cu
Li Tl Tl Cu 0 3 o o o 0 2 o o - 0 1 o o o 1 3 o o o 