data_Sc2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.25
_cell_angle_alpha   105.69
_cell_angle_beta   105.69
_cell_angle_gamma   33.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiBr
_chemical_formula_sum   'Sc2 Ti1 Br1'
_cell_volume   86.64
_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  0.11  0.0  0.22  1.0
  Sc  Sc2  1  0.36  0.0  0.47  1.0
  Ti  Ti3  1  0.32  0.0  0.78  1.0
  Br  Br0  1  0.16  0.0  0.08  1.0

data_Sc2TiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.25
_cell_length_c   5.62
_cell_angle_alpha   105.69
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiBr
_chemical_formula_sum   'Sc2 Ti1 Br1'
_cell_volume   86.64
_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  0.22  0.11  1.0
  Sc  Sc1  1  0.0  0.47  0.36  1.0
  Ti  Ti2  1  0.0  0.78  0.32  1.0
  Br  Br3  1  0.0  0.08  0.16  1.0

Sc Sc Ti Br
Sc Sc Ti Br 0 3 o o o 0 1 o o o 1 2 o o o 2 3 o o + 