# generated using pymatgen
data_Zr2Sc2BBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66120126
_cell_length_b   12.48472074
_cell_length_c   12.92147532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Sc2BBr6
_chemical_formula_sum   'Zr4 Sc4 B2 Br12'
_cell_volume   590.62868761
_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
  Zr  Zr0  1  0.00000000  0.09683869  0.07733434  1.0
  Zr  Zr1  1  0.00000000  0.90316131  0.92266566  1.0
  Zr  Zr2  1  0.00000000  0.59683869  0.42266566  1.0
  Zr  Zr3  1  0.00000000  0.40316131  0.57733434  1.0
  Sc  Sc4  1  0.50000000  0.11984506  0.85991460  1.0
  Sc  Sc5  1  0.50000000  0.88015494  0.14008540  1.0
  Sc  Sc6  1  0.50000000  0.61984506  0.64008540  1.0
  Sc  Sc7  1  0.50000000  0.38015494  0.35991460  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  0.26666220  0.68286809  1.0
  Br  Br11  1  0.50000000  0.73333780  0.31713191  1.0
  Br  Br12  1  0.50000000  0.76666220  0.81713191  1.0
  Br  Br13  1  0.50000000  0.23333780  0.18286809  1.0
  Br  Br14  1  0.00000000  0.26025803  0.93329906  1.0
  Br  Br15  1  0.00000000  0.73974197  0.06670094  1.0
  Br  Br16  1  0.00000000  0.48174729  0.24052668  1.0
  Br  Br17  1  0.00000000  0.51825271  0.75947332  1.0
  Br  Br18  1  0.00000000  0.98174729  0.25947332  1.0
  Br  Br19  1  0.00000000  0.01825271  0.74052668  1.0
  Br  Br20  1  0.00000000  0.23974197  0.43329906  1.0
  Br  Br21  1  0.00000000  0.76025803  0.56670094  1.0