# generated using pymatgen
data_Ti4BBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49150210
_cell_length_b   11.94233645
_cell_length_c   12.49720700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4BBr6
_chemical_formula_sum   'Ti8 B2 Br12'
_cell_volume   521.09220158
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.00000000  0.09320719  0.07406538  1.0
  Ti  Ti1  1  0.00000000  0.90679281  0.92593462  1.0
  Ti  Ti2  1  0.00000000  0.59320719  0.42593462  1.0
  Ti  Ti3  1  0.00000000  0.40679281  0.57406538  1.0
  Ti  Ti4  1  0.50000000  0.11365715  0.86951006  1.0
  Ti  Ti5  1  0.50000000  0.88634285  0.13048994  1.0
  Ti  Ti6  1  0.50000000  0.61365715  0.63048994  1.0
  Ti  Ti7  1  0.50000000  0.38634285  0.36951006  1.0
  B  B8  1  0.50000000  0.00000000  0.00000000  1.0
  B  B9  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br10  1  0.50000000  0.27269841  0.67782402  1.0
  Br  Br11  1  0.50000000  0.72730159  0.32217598  1.0
  Br  Br12  1  0.50000000  0.77269841  0.82217598  1.0
  Br  Br13  1  0.50000000  0.22730159  0.17782402  1.0
  Br  Br14  1  0.00000000  0.25785308  0.93488380  1.0
  Br  Br15  1  0.00000000  0.74214692  0.06511620  1.0
  Br  Br16  1  0.00000000  0.48050896  0.24618818  1.0
  Br  Br17  1  0.00000000  0.51949104  0.75381182  1.0
  Br  Br18  1  0.00000000  0.98050896  0.25381182  1.0
  Br  Br19  1  0.00000000  0.01949104  0.74618818  1.0
  Br  Br20  1  0.00000000  0.24214692  0.43488380  1.0
  Br  Br21  1  0.00000000  0.75785308  0.56511620  1.0