data_LaScTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   4.65
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTl2
_chemical_formula_sum   'La1 Sc1 Tl2'
_cell_volume   116.09
_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  0.84  0.32  0.34  1.0
  Sc  Sc1  1  0.0  0.0  0.4  1.0
  Tl  Tl2  1  0.84  0.32  0.59  1.0
  Tl  Tl3  1  0.0  0.0  0.67  1.0

data_LaScTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.65
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTl2
_chemical_formula_sum   'La1 Sc1 Tl2'
_cell_volume   116.09
_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  0.84  0.32  0.34  1.0
  Sc  Sc1  1  0.0  0.0  0.4  1.0
  Tl  Tl2  1  0.0  0.0  0.67  1.0
  Tl  Tl3  1  0.84  0.32  0.59  1.0

La Sc Tl Tl
La Sc Tl Tl 0 1 + o o 0 2 o o o 1 3 o o o 2 3 + o o 