# generated using pymatgen
data_ThZr3(BRu)16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12008283
_cell_length_b   7.41591916
_cell_length_c   7.41591930
_cell_angle_alpha   90.35405589
_cell_angle_beta   113.83213194
_cell_angle_gamma   113.83213751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThZr3(BRu)16
_chemical_formula_sum   'Th1 Zr3 B16 Ru16'
_cell_volume   410.98423206
_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
  Th  Th0  1  0.25000000  0.12500000  0.87500000  1.0
  Zr  Zr1  1  0.75000000  0.87500000  0.12500100  1.0
  Zr  Zr2  1  0.25000000  0.62500000  0.37500000  1.0
  Zr  Zr3  1  0.75000000  0.37500000  0.62499900  1.0
  B  B4  1  0.91605849  0.28806471  0.07038841  1.0
  B  B5  1  0.41249346  0.56366165  0.12188581  1.0
  B  B6  1  0.08750654  0.20939435  0.15116919  1.0
  B  B7  1  0.58850867  0.15612716  0.21593760  1.0
  B  B8  1  0.41561666  0.06409480  0.29313446  1.0
  B  B9  1  0.91605849  0.62799278  0.34566908  1.0
  B  B10  1  0.58394251  0.65432992  0.37200822  1.0
  B  B11  1  0.08750654  0.87811319  0.43633735  1.0
  B  B12  1  0.91149233  0.12742993  0.56762049  1.0
  B  B13  1  0.41561666  0.35152286  0.62248119  1.0
  B  B14  1  0.08438334  0.37751781  0.64847614  1.0
  B  B15  1  0.58394251  0.92961259  0.71193529  1.0
  B  B16  1  0.41249346  0.84883181  0.79060565  1.0
  B  B17  1  0.91149233  0.78406240  0.84387184  1.0
  B  B18  1  0.58850867  0.43238051  0.87257107  1.0
  B  B19  1  0.08438334  0.70686554  0.93590420  1.0
  Ru  Ru20  1  0.87282442  0.54707057  0.03258175  1.0
  Ru  Ru21  1  0.37451287  0.83279296  0.05513777  1.0
  Ru  Ru22  1  0.12548713  0.94486123  0.16720604  1.0
  Ru  Ru23  1  0.63062440  0.47121646  0.17683658  1.0
  Ru  Ru24  1  0.37440269  0.33762563  0.32301995  1.0
  Ru  Ru25  1  0.87282442  0.32575385  0.34024267  1.0
  Ru  Ru26  1  0.62717658  0.96741825  0.45293043  1.0
  Ru  Ru27  1  0.12548713  0.18062591  0.45828109  1.0
  Ru  Ru28  1  0.86937660  0.82316342  0.52878354  1.0
  Ru  Ru29  1  0.37440269  0.03677606  0.55138175  1.0
  Ru  Ru30  1  0.12559731  0.67698005  0.66237337  1.0
  Ru  Ru31  1  0.62717658  0.65975833  0.67424615  1.0
  Ru  Ru32  1  0.37451287  0.54171891  0.81937309  1.0
  Ru  Ru33  1  0.86937660  0.04621319  0.84059306  1.0
  Ru  Ru34  1  0.63062440  0.15940794  0.95378681  1.0
  Ru  Ru35  1  0.12559731  0.44861725  0.96322394  1.0