data_SrScTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScTl
_chemical_formula_sum   'Sr1 Sc1 Tl1'
_cell_volume   94.91
_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
  Sr  Sr1  1  0.65  0.53  0.96  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.06  0.0  1.0

data_SrScTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScTl
_chemical_formula_sum   'Sr1 Sc1 Tl1'
_cell_volume   94.91
_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
  Sr  Sr0  1  0.96  0.65  0.53  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.06  1.0

Sr Sc Tl
Sr Sc Tl 0 2 + + + 0 1 + + + 1 2 o o o 