data_SrTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   5.5
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl3
_chemical_formula_sum   'Sr1 Tl3'
_cell_volume   131.16
_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  0.0  1.0
  Tl  Tl1  1  0.54  0.75  0.51  1.0
  Tl  Tl2  1  0.53  0.0  0.07  1.0
  Tl  Tl3  1  0.51  0.75  0.64  1.0

data_SrTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.5
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl3
_chemical_formula_sum   'Sr1 Tl3'
_cell_volume   131.16
_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  0.0  1.0
  Tl  Tl1  1  0.51  0.75  0.64  1.0
  Tl  Tl2  1  0.53  0.0  0.07  1.0
  Tl  Tl3  1  0.54  0.75  0.51  1.0

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