# generated using pymatgen
data_CaScB6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54703341
_cell_length_b   8.99569222
_cell_length_c   11.38092479
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScB6Ru
_chemical_formula_sum   'Ca4 Sc4 B24 Ru4'
_cell_volume   363.14278551
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.00000000  0.32354650  0.41568715  1.0
  Ca  Ca1  1  0.00000000  0.67645350  0.58431285  1.0
  Ca  Ca2  1  0.00000000  0.82354650  0.08431285  1.0
  Ca  Ca3  1  0.00000000  0.17645350  0.91568715  1.0
  Sc  Sc4  1  0.00000000  0.94327637  0.36664927  1.0
  Sc  Sc5  1  0.00000000  0.05672363  0.63335073  1.0
  Sc  Sc6  1  0.00000000  0.44327637  0.13335073  1.0
  Sc  Sc7  1  0.00000000  0.55672363  0.86664927  1.0
  B  B8  1  0.50000000  0.55541867  0.43166137  1.0
  B  B9  1  0.50000000  0.44458133  0.56833863  1.0
  B  B10  1  0.50000000  0.05541867  0.06833863  1.0
  B  B11  1  0.50000000  0.94458133  0.93166137  1.0
  B  B12  1  0.50000000  0.75328753  0.41634151  1.0
  B  B13  1  0.50000000  0.24671247  0.58365849  1.0
  B  B14  1  0.50000000  0.25328753  0.08365849  1.0
  B  B15  1  0.50000000  0.74671247  0.91634151  1.0
  B  B16  1  0.50000000  0.79484011  0.26387023  1.0
  B  B17  1  0.50000000  0.20515989  0.73612977  1.0
  B  B18  1  0.50000000  0.29484011  0.23612977  1.0
  B  B19  1  0.50000000  0.70515989  0.76387023  1.0
  B  B20  1  0.50000000  0.63001991  0.18319949  1.0
  B  B21  1  0.50000000  0.36998009  0.81680051  1.0
  B  B22  1  0.50000000  0.13001991  0.31680051  1.0
  B  B23  1  0.50000000  0.86998009  0.68319949  1.0
  B  B24  1  0.50000000  0.98341286  0.21274202  1.0
  B  B25  1  0.50000000  0.01658714  0.78725798  1.0
  B  B26  1  0.50000000  0.48341286  0.28725798  1.0
  B  B27  1  0.50000000  0.51658714  0.71274202  1.0
  B  B28  1  0.50000000  0.59361075  0.02499631  1.0
  B  B29  1  0.50000000  0.40638925  0.97500369  1.0
  B  B30  1  0.50000000  0.09361075  0.47500369  1.0
  B  B31  1  0.50000000  0.90638925  0.52499631  1.0
  Ru  Ru32  1  0.00000000  0.64236609  0.31644445  1.0
  Ru  Ru33  1  0.00000000  0.35763391  0.68355555  1.0
  Ru  Ru34  1  0.00000000  0.14236609  0.18355555  1.0
  Ru  Ru35  1  0.00000000  0.85763391  0.81644445  1.0