data_ScTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   134.16
_cell_angle_beta   134.16
_cell_angle_gamma   66.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Br
_chemical_formula_sum   'Sc1 Ti2 Br1'
_cell_volume   76.7
_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
  Ti  Ti2  1  0.08  0.0  0.22  1.0
  Ti  Ti3  1  0.0  0.0  0.45  1.0
  Br  Br0  1  0.0  0.08  0.22  1.0

data_ScTi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.33
_cell_angle_alpha   112.92
_cell_angle_beta   112.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Br
_chemical_formula_sum   'Sc1 Ti2 Br1'
_cell_volume   76.7
_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
  Ti  Ti1  1  0.22  0.15  0.15  1.0
  Ti  Ti2  1  0.45  0.45  0.45  1.0
  Br  Br3  1  0.15  0.22  0.15  1.0

Sc Ti Ti Br