data_ScTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   5.59
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   96.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Br
_chemical_formula_sum   'Sc1 Tl2 Br1'
_cell_volume   112.46
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.9  0.8  0.2  1.0
  Tl  Tl3  1  0.17  0.8  0.29  1.0
  Br  Br0  1  0.7  0.0  0.75  1.0

data_ScTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.53
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Br
_chemical_formula_sum   'Sc1 Tl2 Br1'
_cell_volume   112.46
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.1  0.8  0.2  1.0
  Tl  Tl2  1  0.83  0.71  0.2  1.0
  Br  Br3  1  0.3  0.25  0.0  1.0

Sc Tl Tl Br
Sc Tl Tl Br 0 1 - - o 0 3 - o - 1 2 + o o 