data_MgTiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   6.73
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   33.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBr2
_chemical_formula_sum   'Mg1 Ti1 Br2'
_cell_volume   115.62
_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
  Mg  Mg2  1  0.33  0.0  0.29  1.0
  Ti  Ti3  1  0.14  0.0  0.03  1.0
  Br  Br0  1  0.68  0.0  0.73  1.0
  Br  Br1  1  0.64  0.0  0.16  1.0

data_MgTiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.85
_cell_length_c   6.73
_cell_angle_alpha   114.08
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBr2
_chemical_formula_sum   'Mg1 Ti1 Br2'
_cell_volume   115.62
_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
  Mg  Mg0  1  0.0  0.67  0.71  1.0
  Ti  Ti1  1  0.0  0.86  0.97  1.0
  Br  Br2  1  0.0  0.32  0.27  1.0
  Br  Br3  1  0.0  0.36  0.84  1.0

Mg Ti Br Br