# generated using pymatgen
data_CaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98643906
_cell_length_b   4.54875403
_cell_length_c   5.92301952
_cell_angle_alpha   90.00000000
_cell_angle_beta   109.66506017
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu
_chemical_formula_sum   'Ca2 Au2'
_cell_volume   101.13982989
_cell_formula_units_Z   2
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  0.85974402  0.25000000  0.71948905  1.0
  Ca  Ca1  1  0.14025598  0.75000000  0.28051095  1.0
  Au  Au2  1  0.58117209  0.25000000  0.16234617  1.0
  Au  Au3  1  0.41882791  0.75000000  0.83765383  1.0