data_SrTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.02
_cell_length_b   11.02
_cell_length_c   11.02
_cell_angle_alpha   17.67
_cell_angle_beta   17.67
_cell_angle_gamma   17.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaTl2
_chemical_formula_sum   'Sr1 Ta1 Tl2'
_cell_volume   107.65
_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  0.07  1.0
  Ta  Ta1  1  0.0  0.0  0.26  1.0
  Tl  Tl2  1  0.0  0.0  0.18  1.0
  Tl  Tl3  1  0.0  0.0  0.29  1.0

data_SrTaTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   3.39
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTaTl2
_chemical_formula_sum   'Sr2 Ta2 Tl4'
_cell_volume   215.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.93  1.0
  Ta  Ta1  2  0.0  0.0  0.74  1.0
  Tl  Tl2  2  -0.0  0.0  0.82  1.0
  Tl  Tl3  2  0.0  0.0  0.71  1.0

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