# generated using pymatgen
data_CaSm(Al5Ru)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83242413
_cell_length_b   6.83231010
_cell_length_c   9.10205887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.02261077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm(Al5Ru)4
_chemical_formula_sum   'Ca1 Sm1 Al20 Ru4'
_cell_volume   421.70782478
_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  0.87435081  0.12561378  0.75000000  1.0
  Sm  Sm1  1  0.12401428  0.87603164  0.25000000  1.0
  Al  Al2  1  0.62307478  0.37691148  0.54225355  1.0
  Al  Al3  1  0.37700555  0.62300535  0.44862796  1.0
  Al  Al4  1  0.37700555  0.62300535  0.05137204  1.0
  Al  Al5  1  0.62307478  0.37691148  0.95774645  1.0
  Al  Al6  1  0.22632358  0.22735934  0.50035910  1.0
  Al  Al7  1  0.77262364  0.77368174  0.50036006  1.0
  Al  Al8  1  0.77262364  0.77368174  0.99963994  1.0
  Al  Al9  1  0.22632358  0.22735934  0.99964090  1.0
  Al  Al10  1  0.84362470  0.15636252  0.09915483  1.0
  Al  Al11  1  0.16036425  0.83964486  0.89913354  1.0
  Al  Al12  1  0.16036425  0.83964486  0.60086646  1.0
  Al  Al13  1  0.84362470  0.15636252  0.40084517  1.0
  Al  Al14  1  0.86024430  0.59125377  0.75000000  1.0
  Al  Al15  1  0.13736994  0.40886491  0.25000000  1.0
  Al  Al16  1  0.40874703  0.13975650  0.75000000  1.0
  Al  Al17  1  0.59112382  0.86263803  0.25000000  1.0
  Al  Al18  1  0.21820461  0.47805519  0.75000000  1.0
  Al  Al19  1  0.77988934  0.51921653  0.25000000  1.0
  Al  Al20  1  0.52193470  0.78180936  0.75000000  1.0
  Al  Al21  1  0.48080674  0.22011720  0.25000000  1.0
  Ru  Ru22  1  0.99956222  0.50092012  0.50029105  1.0
  Ru  Ru23  1  0.99956222  0.50092012  0.99970895  1.0
  Ru  Ru24  1  0.49907801  0.00043664  0.99970924  1.0
  Ru  Ru25  1  0.49907801  0.00043664  0.50029076  1.0