data_ScTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.14
_cell_angle_alpha   103.67
_cell_angle_beta   103.67
_cell_angle_gamma   115.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaTl2
_chemical_formula_sum   'Sc1 Ta1 Tl2'
_cell_volume   90.19
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.18  0.0  0.0  1.0
  Tl  Tl2  1  0.89  0.48  0.41  1.0
  Tl  Tl3  1  0.89  0.52  0.41  1.0

data_ScTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.7
_cell_length_c   5.96
_cell_angle_alpha   117.6
_cell_angle_beta   103.67
_cell_angle_gamma   93.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaTl2
_chemical_formula_sum   'Sc1 Ta1 Tl2'
_cell_volume   90.19
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.18  1.0
  Tl  Tl2  1  0.89  0.48  0.37  1.0
  Tl  Tl3  1  0.93  0.52  0.41  1.0

Sc Ta Tl Tl