# generated using pymatgen
data_Th4Ni3B16Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99689069
_cell_length_b   6.99689060
_cell_length_c   6.99689168
_cell_angle_alpha   112.86807127
_cell_angle_beta   111.99434927
_cell_angle_gamma   103.70213160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4Ni3B16Ir
_chemical_formula_sum   'Th4 Ni3 B16 Ir1'
_cell_volume   261.69518526
_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  0.25051474  0.75080722  0.50029248  1.0
  Th  Th1  1  0.74948526  0.24977774  0.50029248  1.0
  Th  Th2  1  0.79275546  0.79325835  0.00050389  1.0
  Th  Th3  1  0.20724454  0.20774843  0.00050389  1.0
  Ni  Ni4  1  0.73533193  0.49701576  0.23234969  1.0
  Ni  Ni5  1  0.26466807  0.49701576  0.76168383  1.0
  Ni  Ni6  1  0.50000000  0.27133622  0.77133622  1.0
  B  B7  1  0.11573493  0.11578678  0.53259923  1.0
  B  B8  1  0.58680306  0.58071080  0.47241678  1.0
  B  B9  1  0.89170598  0.88561272  0.47241678  1.0
  B  B10  1  0.58318655  0.11578678  0.00005085  1.0
  B  B11  1  0.10829402  0.58071080  0.99390674  1.0
  B  B12  1  0.88426507  0.41686430  0.00005085  1.0
  B  B13  1  0.41319694  0.88561272  0.99390674  1.0
  B  B14  1  0.41681345  0.41686430  0.53259923  1.0
  B  B15  1  0.11030432  0.27235926  0.38266558  1.0
  B  B16  1  0.26860739  0.89079771  0.15940410  1.0
  B  B17  1  0.72719438  0.11271792  0.83991231  1.0
  B  B18  1  0.10905939  0.72883431  0.83789370  1.0
  B  B19  1  0.88969568  0.27235926  0.16205493  1.0
  B  B20  1  0.89094061  0.72883431  0.61977492  1.0
  B  B21  1  0.73139261  0.89079771  0.62219032  1.0
  B  B22  1  0.27280562  0.11271792  0.38552454  1.0
  Ir  Ir23  1  0.50000000  0.72566894  0.22566894  1.0