# generated using pymatgen
data_Ca3Th5(Sc3Sn4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88044048
_cell_length_b   7.96063570
_cell_length_c   15.07509883
_cell_angle_alpha   90.14255803
_cell_angle_beta   89.88342972
_cell_angle_gamma   90.01269600
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Th5(Sc3Sn4)4
_chemical_formula_sum   'Ca3 Th5 Sc12 Sn16'
_cell_volume   945.70602995
_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
  Ca  Ca0  1  0.51758565  0.32297539  0.90519275  1.0
  Ca  Ca1  1  0.01837007  0.17987930  0.59538450  1.0
  Ca  Ca2  1  0.48105296  0.67848348  0.40607938  1.0
  Th  Th3  1  0.98345510  0.82405346  0.09653838  1.0
  Th  Th4  1  0.48698508  0.67366035  0.09426993  1.0
  Th  Th5  1  0.98602562  0.82478133  0.40595125  1.0
  Th  Th6  1  0.51281713  0.32451391  0.59372719  1.0
  Th  Th7  1  0.01259632  0.17615583  0.90503795  1.0
  Sc  Sc8  1  0.35216939  0.84065558  0.87397446  1.0
  Sc  Sc9  1  0.85201272  0.66017602  0.62635761  1.0
  Sc  Sc10  1  0.64564425  0.16048538  0.37463931  1.0
  Sc  Sc11  1  0.14667262  0.33738945  0.12569442  1.0
  Sc  Sc12  1  0.65262484  0.15451101  0.12358230  1.0
  Sc  Sc13  1  0.14862354  0.34322213  0.37495418  1.0
  Sc  Sc14  1  0.35128176  0.84546801  0.62367939  1.0
  Sc  Sc15  1  0.85229244  0.65464415  0.87437393  1.0
  Sc  Sc16  1  0.18422850  0.50459428  0.75059468  1.0
  Sc  Sc17  1  0.68432086  0.99711065  0.74718600  1.0
  Sc  Sc18  1  0.81466137  0.49497656  0.25271748  1.0
  Sc  Sc19  1  0.31704140  0.00492858  0.25004660  1.0
  Sn  Sn20  1  0.30945433  0.04129426  0.04466254  1.0
  Sn  Sn21  1  0.80640491  0.45899901  0.45481628  1.0
  Sn  Sn22  1  0.69442174  0.95899254  0.54469535  1.0
  Sn  Sn23  1  0.19178934  0.54465779  0.95652085  1.0
  Sn  Sn24  1  0.69159558  0.94798861  0.95642738  1.0
  Sn  Sn25  1  0.18792802  0.54995325  0.54342889  1.0
  Sn  Sn26  1  0.30897948  0.05000165  0.45533003  1.0
  Sn  Sn27  1  0.81233474  0.45161742  0.04504475  1.0
  Sn  Sn28  1  0.54493859  0.63407831  0.74700112  1.0
  Sn  Sn29  1  0.04683058  0.86722843  0.75217813  1.0
  Sn  Sn30  1  0.45473851  0.36541915  0.24562633  1.0
  Sn  Sn31  1  0.95369848  0.13081138  0.25142821  1.0
  Sn  Sn32  1  0.32145251  0.14437746  0.75168135  1.0
  Sn  Sn33  1  0.81874301  0.35570002  0.74851185  1.0
  Sn  Sn34  1  0.67538836  0.85510693  0.25219289  1.0
  Sn  Sn35  1  0.18083719  0.64110894  0.25047437  1.0