data_LaTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   39.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlSe2
_chemical_formula_sum   'La1 Tl1 Se2'
_cell_volume   111.14
_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
  La  La0  1  0.0  0.0  0.24  1.0
  Tl  Tl3  1  0.33  0.0  0.63  1.0
  Se  Se1  1  0.0  0.0  0.34  1.0
  Se  Se2  1  0.33  0.0  0.41  1.0

data_LaTlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.67
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   109.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlSe2
_chemical_formula_sum   'La1 Tl1 Se2'
_cell_volume   111.14
_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
  La  La0  1  0.76  0.0  0.76  1.0
  Tl  Tl1  1  0.37  0.33  0.37  1.0
  Se  Se2  1  0.59  0.33  0.59  1.0
  Se  Se3  1  0.66  0.0  0.66  1.0

La Tl Se Se