# generated using pymatgen
data_Sc4BBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72174972
_cell_length_b   12.41077608
_cell_length_c   12.85962430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4BBr6
_chemical_formula_sum   'Sc8 B2 Br12'
_cell_volume   593.98350536
_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
  Sc  Sc0  1  0.00000000  0.10035441  0.07995568  1.0
  Sc  Sc1  1  0.00000000  0.89964559  0.92004432  1.0
  Sc  Sc2  1  0.00000000  0.60035441  0.42004432  1.0
  Sc  Sc3  1  0.00000000  0.39964559  0.57995568  1.0
  Sc  Sc4  1  0.50000000  0.12081554  0.85870052  1.0
  Sc  Sc5  1  0.50000000  0.87918446  0.14129948  1.0
  Sc  Sc6  1  0.50000000  0.62081554  0.64129948  1.0
  Sc  Sc7  1  0.50000000  0.37918446  0.35870052  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  0.26899418  0.68167357  1.0
  Br  Br11  1  0.50000000  0.73100582  0.31832643  1.0
  Br  Br12  1  0.50000000  0.76899418  0.81832643  1.0
  Br  Br13  1  0.50000000  0.23100582  0.18167357  1.0
  Br  Br14  1  0.00000000  0.26058647  0.93244929  1.0
  Br  Br15  1  0.00000000  0.73941353  0.06755071  1.0
  Br  Br16  1  0.00000000  0.48088063  0.24040163  1.0
  Br  Br17  1  0.00000000  0.51911937  0.75959837  1.0
  Br  Br18  1  0.00000000  0.98088063  0.25959837  1.0
  Br  Br19  1  0.00000000  0.01911937  0.74040163  1.0
  Br  Br20  1  0.00000000  0.23941353  0.43244929  1.0
  Br  Br21  1  0.00000000  0.76058647  0.56755071  1.0