# generated using pymatgen
data_ThSiNi3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77638078
_cell_length_b   5.01321199
_cell_length_c   4.01314094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   114.52544392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiNi3Ir
_chemical_formula_sum   'Th1 Si1 Ni3 Ir1'
_cell_volume   87.42474790
_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
  Th  Th0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.32069583  0.63014186  0.00000000  1.0
  Ni  Ni3  1  0.67930417  0.36985814  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir5  1  0.50000000  0.00000000  0.50000000  1.0