data_LiTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   16.36
_cell_angle_beta   16.36
_cell_angle_gamma   16.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Tl
_chemical_formula_sum   'Li1 Ta2 Tl1'
_cell_volume   79.3
_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
  Ta  Ta1  1  0.0  0.0  0.73  1.0
  Ta  Ta2  1  0.0  0.0  0.24  1.0
  Tl  Tl3  1  0.0  0.0  0.49  1.0

data_LiTa2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTa2Tl
_chemical_formula_sum   'Li2 Ta4 Tl2'
_cell_volume   158.61
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.27  1.0
  Ta  Ta2  2  0.0  0.0  0.76  1.0
  Tl  Tl3  2  0.0  0.0  0.51  1.0

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