data_Sr4Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Tl3
_chemical_formula_sum   'Sr4 Tl3'
_cell_volume   271.32
_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  0.0  0.0  0.17  1.0
  Sr  Sr1  1  0.0  0.0  0.85  1.0
  Sr  Sr2  1  0.0  0.86  0.0  1.0
  Sr  Sr3  1  0.34  0.93  0.0  1.0
  Tl  Tl4  1  0.67  0.89  0.51  1.0
  Tl  Tl5  1  0.34  0.0  0.51  1.0
  Tl  Tl6  1  0.33  0.89  0.51  1.0

data_Sr4Tl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Tl3
_chemical_formula_sum   'Sr4 Tl3'
_cell_volume   271.32
_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  0.0  0.0  0.17  1.0
  Sr  Sr1  1  0.0  0.0  0.85  1.0
  Sr  Sr2  1  0.0  0.86  0.0  1.0
  Sr  Sr3  1  0.34  0.93  0.0  1.0
  Tl  Tl4  1  0.33  0.89  0.51  1.0
  Tl  Tl5  1  0.34  0.0  0.51  1.0
  Tl  Tl6  1  0.67  0.89  0.51  1.0

Sr Sr Sr Sr Tl Tl Tl
Sr Sr Sr Sr Tl Tl Tl 0 2 o - o 1 2 o - + 2 3 o o o 4 5 o + o 4 6 o o o 5 6 o - o 