# generated using pymatgen
data_CaTm(Al5Ru)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81569221
_cell_length_b   6.81569248
_cell_length_c   9.06618126
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.96496592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm(Al5Ru)4
_chemical_formula_sum   'Ca1 Tm1 Al20 Ru4'
_cell_volume   418.04938390
_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  0.87400297  0.12599703  0.75000000  1.0
  Tm  Tm1  1  0.12658973  0.87341027  0.25000000  1.0
  Al  Al2  1  0.62325022  0.37674978  0.54006986  1.0
  Al  Al3  1  0.37633176  0.62366824  0.44783167  1.0
  Al  Al4  1  0.37633176  0.62366824  0.05216833  1.0
  Al  Al5  1  0.62325022  0.37674978  0.95993014  1.0
  Al  Al6  1  0.22585062  0.22659547  0.49843769  1.0
  Al  Al7  1  0.77340453  0.77414938  0.49843769  1.0
  Al  Al8  1  0.77340453  0.77414938  0.00156231  1.0
  Al  Al9  1  0.22585062  0.22659547  0.00156231  1.0
  Al  Al10  1  0.84657037  0.15342963  0.09976927  1.0
  Al  Al11  1  0.15910381  0.84089619  0.90086632  1.0
  Al  Al12  1  0.15910381  0.84089619  0.59913368  1.0
  Al  Al13  1  0.84657037  0.15342963  0.40023073  1.0
  Al  Al14  1  0.85983344  0.59226131  0.75000000  1.0
  Al  Al15  1  0.13884330  0.41239036  0.25000000  1.0
  Al  Al16  1  0.40773869  0.14016656  0.75000000  1.0
  Al  Al17  1  0.58760964  0.86115670  0.25000000  1.0
  Al  Al18  1  0.21828539  0.47839650  0.75000000  1.0
  Al  Al19  1  0.78086966  0.52063188  0.25000000  1.0
  Al  Al20  1  0.52160350  0.78171461  0.75000000  1.0
  Al  Al21  1  0.47936812  0.21913034  0.25000000  1.0
  Ru  Ru22  1  0.99964859  0.50153211  0.49897548  1.0
  Ru  Ru23  1  0.99964859  0.50153211  0.00102452  1.0
  Ru  Ru24  1  0.49846789  0.00035141  0.00102452  1.0
  Ru  Ru25  1  0.49846789  0.00035141  0.49897548  1.0