# generated using pymatgen
data_ScNb(GeRu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36643106
_cell_length_b   6.17055661
_cell_length_c   13.09568278
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99999152
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb(GeRu2)2
_chemical_formula_sum   'Sc3 Nb3 Ge6 Ru12'
_cell_volume   352.84104154
_cell_formula_units_Z   3
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
  Sc  Sc0  1  0.00000290  0.00000000  0.00125011  1.0
  Sc  Sc1  1  0.49999830  0.50000000  0.16666637  1.0
  Sc  Sc2  1  0.99999682  0.00000000  0.33209325  1.0
  Nb  Nb3  1  0.49999825  0.50000000  0.49703770  1.0
  Nb  Nb4  1  0.00000357  0.00000000  0.66668237  1.0
  Nb  Nb5  1  0.49999834  0.50000000  0.83630759  1.0
  Ge  Ge6  1  0.00000066  0.50000000  0.00698865  1.0
  Ge  Ge7  1  0.49999919  0.00000000  0.16661724  1.0
  Ge  Ge8  1  0.99999650  0.50000000  0.32629027  1.0
  Ge  Ge9  1  0.49999886  0.00000000  0.49551866  1.0
  Ge  Ge10  1  0.00000278  0.50000000  0.66663457  1.0
  Ge  Ge11  1  0.50000025  0.00000000  0.83781399  1.0
  Ru  Ru12  1  0.50000121  0.25330814  0.99566486  1.0
  Ru  Ru13  1  0.50000121  0.74669186  0.99566486  1.0
  Ru  Ru14  1  0.99999970  0.24838366  0.16667323  1.0
  Ru  Ru15  1  0.99999970  0.75161634  0.16667323  1.0
  Ru  Ru16  1  0.49999577  0.25332625  0.33767293  1.0
  Ru  Ru17  1  0.49999577  0.74667475  0.33767293  1.0
  Ru  Ru18  1  0.99999946  0.25338383  0.50443982  1.0
  Ru  Ru19  1  0.99999946  0.74661517  0.50443982  1.0
  Ru  Ru20  1  0.50000414  0.24812736  0.66669153  1.0
  Ru  Ru21  1  0.50000414  0.75187364  0.66669153  1.0
  Ru  Ru22  1  0.00000052  0.25340931  0.82890675  1.0
  Ru  Ru23  1  0.00000052  0.74659069  0.82890675  1.0