data_Sc2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   136.8
_cell_angle_beta   136.8
_cell_angle_gamma   62.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiBr
_chemical_formula_sum   'Sc2 Ti1 Br1'
_cell_volume   85.53
_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
  Sc  Sc2  1  0.1  0.0  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.86  1.0
  Br  Br0  1  0.0  0.1  0.43  1.0

data_Sc2TiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.7
_cell_angle_alpha   111.6
_cell_angle_beta   111.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiBr
_chemical_formula_sum   'Sc2 Ti1 Br1'
_cell_volume   85.53
_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
  Sc  Sc1  1  0.57  0.0  0.67  1.0
  Ti  Ti2  1  0.14  0.0  0.14  1.0
  Br  Br3  1  0.67  0.1  0.67  1.0

Sc Sc Ti Br