data_LiTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   149.43
_cell_angle_beta   134.21
_cell_angle_gamma   56.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Cr
_chemical_formula_sum   'Li1 Tl2 Cr1'
_cell_volume   77.53
_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  0.66  1.0
  Tl  Tl2  1  0.58  0.0  0.01  1.0
  Tl  Tl3  1  0.0  0.0  0.88  1.0
  Cr  Cr0  1  0.0  0.33  0.01  1.0

data_LiTl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.65
_cell_length_c   5.98
_cell_angle_alpha   112.89
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Cr
_chemical_formula_sum   'Li1 Tl2 Cr1'
_cell_volume   77.53
_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  0.66  0.66  1.0
  Tl  Tl1  1  0.0  0.01  0.43  1.0
  Tl  Tl2  1  0.0  0.88  0.88  1.0
  Cr  Cr3  1  0.67  0.68  0.68  1.0

Li Tl Tl Cr
Li Tl Tl Cr 0 3 o o + 0 2 o o o 0 1 o o + 0 1 - o o 1 3 o - - 1 3 o o o 1 3 + - o 1 3 + o + 1 1 o + + 1 2 o o - 1 2 + o - 2 3 o o + 