data_TaTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.4
_cell_angle_alpha   100.92
_cell_angle_beta   100.92
_cell_angle_gamma   98.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlSe2
_chemical_formula_sum   'Ta1 Tl1 Se2'
_cell_volume   86.52
_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
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.39  0.0  0.0  1.0
  Se  Se0  1  0.2  0.04  0.63  1.0
  Se  Se1  1  0.2  0.96  0.63  1.0

data_TaTlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   98.41
_cell_angle_beta   100.92
_cell_angle_gamma   100.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlSe2
_chemical_formula_sum   'Ta1 Tl1 Se2'
_cell_volume   86.52
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.39  0.0  1.0
  Se  Se2  1  0.63  0.2  0.96  1.0
  Se  Se3  1  0.63  0.2  0.04  1.0

Ta Tl Se Se
Ta Tl Se Se 0 3 o - - 0 1 o o o 0 2 o o - 0 2 o o o 1 3 o - - 1 2 o o - 2 3 o - o 