# generated using pymatgen
data_CaThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38588292
_cell_length_b   5.38588262
_cell_length_c   5.38588393
_cell_angle_alpha   59.99999803
_cell_angle_beta   59.99999985
_cell_angle_gamma   59.99999808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThIr4
_chemical_formula_sum   'Ca1 Th1 Ir4'
_cell_volume   110.47290428
_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  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir2  1  0.62548093  0.62548093  0.62548093  1.0
  Ir  Ir3  1  0.12355821  0.62548093  0.62548093  1.0
  Ir  Ir4  1  0.62548093  0.12355821  0.62548093  1.0
  Ir  Ir5  1  0.62548093  0.62548093  0.12355821  1.0