# generated using pymatgen
data_CaTh5(SnIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51613409
_cell_length_b   7.54920011
_cell_length_c   8.24379848
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85660841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh5(SnIr)6
_chemical_formula_sum   'Ca1 Th5 Sn6 Ir6'
_cell_volume   405.67585456
_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  0.40597420  0.00011879  0.75000000  1.0
  Th  Th1  1  0.41256830  0.00001303  0.25000000  1.0
  Th  Th2  1  0.58200906  0.58883776  0.75000000  1.0
  Th  Th3  1  0.59200493  0.58435119  0.25000000  1.0
  Th  Th4  1  0.00777609  0.41567178  0.25000000  1.0
  Th  Th5  1  0.99311838  0.41113678  0.75000000  1.0
  Sn  Sn6  1  0.25040572  0.24337608  0.50435623  1.0
  Sn  Sn7  1  0.25040572  0.24337608  0.99564377  1.0
  Sn  Sn8  1  0.74180273  0.99999261  0.00022495  1.0
  Sn  Sn9  1  0.00701970  0.75661532  0.50433165  1.0
  Sn  Sn10  1  0.74180273  0.99999261  0.49977505  1.0
  Sn  Sn11  1  0.00701970  0.75661532  0.99566835  1.0
  Ir  Ir12  1  0.67881188  0.34607160  0.49535934  1.0
  Ir  Ir13  1  0.67881188  0.34607160  0.00464066  1.0
  Ir  Ir14  1  0.33270704  0.65387403  0.00451874  1.0
  Ir  Ir15  1  0.33270704  0.65387403  0.49548126  1.0
  Ir  Ir16  1  0.98286189  0.99999563  0.75000000  1.0
  Ir  Ir17  1  0.00219201  0.00001175  0.25000000  1.0