# generated using pymatgen
data_CaThAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99449004
_cell_length_b   5.99449000
_cell_length_c   4.71607023
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.96319040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThAu2
_chemical_formula_sum   'Ca1 Th1 Au2'
_cell_volume   102.07462321
_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  0.86196777  0.13803223  0.25000000  1.0
  Th  Th1  1  0.13448833  0.86551167  0.75000000  1.0
  Au  Au2  1  0.41169189  0.58830811  0.75000000  1.0
  Au  Au3  1  0.59185201  0.40814799  0.25000000  1.0