# generated using pymatgen
data_Zr7Sc(BBr6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64970385
_cell_length_b   12.50773897
_cell_length_c   12.96681966
_cell_angle_alpha   89.76469863
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Sc(BBr6)2
_chemical_formula_sum   'Zr7 Sc1 B2 Br12'
_cell_volume   591.92440150
_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
  Zr  Zr0  1  0.00000000  0.09654688  0.07684892  1.0
  Zr  Zr1  1  0.00000000  0.90360689  0.92317365  1.0
  Zr  Zr2  1  0.00000000  0.59726886  0.42488895  1.0
  Zr  Zr3  1  0.00000000  0.40526465  0.57823575  1.0
  Zr  Zr4  1  0.50000000  0.11650389  0.86379828  1.0
  Zr  Zr5  1  0.50000000  0.88329701  0.13594109  1.0
  Zr  Zr6  1  0.50000000  0.61699562  0.63660932  1.0
  Sc  Sc7  1  0.50000000  0.38172534  0.36197120  1.0
  B  B8  1  0.50000000  0.99991717  0.99990992  1.0
  B  B9  1  0.50000000  0.49817215  0.49793688  1.0
  Br  Br10  1  0.50000000  0.26631277  0.68241036  1.0
  Br  Br11  1  0.50000000  0.73349267  0.31730383  1.0
  Br  Br12  1  0.50000000  0.76730968  0.81815556  1.0
  Br  Br13  1  0.50000000  0.23168110  0.18052406  1.0
  Br  Br14  1  0.00000000  0.26184696  0.93474358  1.0
  Br  Br15  1  0.00000000  0.73790756  0.06496989  1.0
  Br  Br16  1  0.00000000  0.48207791  0.24181776  1.0
  Br  Br17  1  0.00000000  0.51571125  0.76215170  1.0
  Br  Br18  1  0.00000000  0.98352977  0.26019177  1.0
  Br  Br19  1  0.00000000  0.01626432  0.73961087  1.0
  Br  Br20  1  0.00000000  0.24102620  0.43420289  1.0
  Br  Br21  1  0.00000000  0.76354136  0.56460278  1.0