# generated using pymatgen
data_CaTh2(SnIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54951537
_cell_length_b   7.54951479
_cell_length_c   4.11702110
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.93842799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh2(SnIr)3
_chemical_formula_sum   'Ca1 Th2 Sn3 Ir3'
_cell_volume   201.26436506
_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  0.40675047  0.40675047  0.50000000  1.0
  Th  Th1  1  0.58642083  0.00127961  0.50000000  1.0
  Th  Th2  1  0.00127961  0.58642083  0.50000000  1.0
  Sn  Sn3  1  0.73463631  0.73463631  0.00000000  1.0
  Sn  Sn4  1  0.25123493  0.01556721  0.00000000  1.0
  Sn  Sn5  1  0.01556721  0.25123493  0.00000000  1.0
  Ir  Ir6  1  0.69060657  0.32940650  0.00000000  1.0
  Ir  Ir7  1  0.32940650  0.69060657  0.00000000  1.0
  Ir  Ir8  1  0.98409756  0.98409756  0.50000000  1.0