data_SrTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl
_chemical_formula_sum   'Sr2 Tl2'
_cell_volume   161.26
_cell_formula_units_Z   2
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  0.0  0.42  0.79  1.0
  Sr  Sr1  1  0.1  0.21  0.78  1.0
  Tl  Tl2  1  0.0  0.42  0.25  1.0
  Tl  Tl3  1  0.1  0.21  0.33  1.0

data_SrTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrTl
_chemical_formula_sum   'Sr2 Tl2'
_cell_volume   161.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.89  0.49  1.0
  Tl  Tl1  2  0.05  0.89  0.04  1.0

Sr Sr Tl Tl
Sr Sr Tl Tl 0 1 o o o 2 3 o o o 