# generated using pymatgen
data_Th5Fe3(P3Ru4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.56210716
_cell_length_b   12.56210769
_cell_length_c   3.92261401
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Fe3(P3Ru4)4
_chemical_formula_sum   'Th5 Fe3 P12 Ru16'
_cell_volume   536.08199158
_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  0.18476069  0.18476069  0.50000000  1.0
  Th  Th1  1  0.81523931  0.00000000  0.50000000  1.0
  Th  Th2  1  0.00000000  0.81523931  0.50000000  1.0
  Th  Th3  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th4  1  0.66666700  0.33333300  0.00000000  1.0
  Fe  Fe5  1  0.71584751  0.71584751  0.50000000  1.0
  Fe  Fe6  1  0.28415249  0.00000000  0.50000000  1.0
  Fe  Fe7  1  1.00000000  0.28415249  0.50000000  1.0
  P  P8  1  0.80968541  0.80968541  0.00000000  1.0
  P  P9  1  0.19031459  0.00000000  0.00000000  1.0
  P  P10  1  1.00000000  0.19031459  0.00000000  1.0
  P  P11  1  0.16124068  0.46963529  0.50000000  1.0
  P  P12  1  0.53036471  0.69160539  0.50000000  1.0
  P  P13  1  0.30839461  0.83875932  0.50000000  1.0
  P  P14  1  0.69160539  0.53036471  0.50000000  1.0
  P  P15  1  0.83875932  0.30839461  0.50000000  1.0
  P  P16  1  0.46963529  0.16124068  0.50000000  1.0
  P  P17  1  0.37647717  0.37647717  0.00000000  1.0
  P  P18  1  0.62352283  0.00000000  0.00000000  1.0
  P  P19  1  0.00000000  0.62352283  0.00000000  1.0
  Ru  Ru20  1  0.55808745  0.55808745  0.00000000  1.0
  Ru  Ru21  1  0.44191255  0.00000000  0.00000000  1.0
  Ru  Ru22  1  1.00000000  0.44191255  0.00000000  1.0
  Ru  Ru23  1  0.18110517  0.37575951  0.00000000  1.0
  Ru  Ru24  1  0.62424049  0.80534566  0.00000000  1.0
  Ru  Ru25  1  0.19465434  0.81889483  0.00000000  1.0
  Ru  Ru26  1  0.80534566  0.62424049  0.00000000  1.0
  Ru  Ru27  1  0.81889483  0.19465434  0.00000000  1.0
  Ru  Ru28  1  0.37575951  0.18110517  0.00000000  1.0
  Ru  Ru29  1  0.36500300  0.49111418  0.50000000  1.0
  Ru  Ru30  1  0.50888582  0.87388882  0.50000000  1.0
  Ru  Ru31  1  0.12611118  0.63499700  0.50000000  1.0
  Ru  Ru32  1  0.87388882  0.50888582  0.50000000  1.0
  Ru  Ru33  1  0.63499700  0.12611118  0.50000000  1.0
  Ru  Ru34  1  0.49111418  0.36500300  0.50000000  1.0
  Ru  Ru35  1  0.00000000  0.00000000  0.00000000  1.0