data_SrTlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   142.1
_cell_angle_beta   142.1
_cell_angle_gamma   54.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlBr2
_chemical_formula_sum   'Sr1 Tl1 Br2'
_cell_volume   130.59
_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  Sr2  1  0.0  0.0  0.25  1.0
  Tl  Tl3  1  0.0  0.29  0.13  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.29  0.0  0.13  1.0

data_SrTlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.04
_cell_angle_alpha   108.95
_cell_angle_beta   108.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlBr2
_chemical_formula_sum   'Sr1 Tl1 Br2'
_cell_volume   130.59
_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  0.75  0.0  0.75  1.0
  Tl  Tl1  1  0.16  0.29  0.16  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.87  0.0  0.16  1.0

Sr Tl Br Br