# generated using pymatgen
data_Ca16Al5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46850985
_cell_length_b   9.56154653
_cell_length_c   9.60669089
_cell_angle_alpha   99.14114704
_cell_angle_beta   100.83618015
_cell_angle_gamma   119.75549711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca16Al5Hg
_chemical_formula_sum   'Ca16 Al5 Hg1'
_cell_volume   708.41860477
_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  0.53227913  0.70122765  0.65042220  1.0
  Ca  Ca1  1  0.46772087  0.29877235  0.34957780  1.0
  Ca  Ca2  1  0.07938033  0.23157752  0.10611050  1.0
  Ca  Ca3  1  0.92061967  0.76842248  0.89388950  1.0
  Ca  Ca4  1  0.87978500  0.40180675  0.65244846  1.0
  Ca  Ca5  1  0.12021500  0.59819325  0.34755154  1.0
  Ca  Ca6  1  0.33052661  0.87518403  0.10957076  1.0
  Ca  Ca7  1  0.66947339  0.12481597  0.89042924  1.0
  Ca  Ca8  1  0.96043136  0.06040104  0.67047562  1.0
  Ca  Ca9  1  0.03956864  0.93959896  0.32952438  1.0
  Ca  Ca10  1  0.70404614  0.49847102  0.10922895  1.0
  Ca  Ca11  1  0.29595386  0.50152898  0.89077105  1.0
  Ca  Ca12  1  0.77357499  0.15246438  0.30075783  1.0
  Ca  Ca13  1  0.22642501  0.84753562  0.69924217  1.0
  Ca  Ca14  1  0.54639791  0.71185027  0.29722917  1.0
  Ca  Ca15  1  0.45360209  0.28814973  0.70277083  1.0
  Al  Al16  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al17  1  0.17293880  0.33739341  0.49943533  1.0
  Al  Al18  1  0.82706120  0.66260659  0.50056467  1.0
  Al  Al19  1  0.67518334  0.84076179  0.02474599  1.0
  Al  Al20  1  0.32481666  0.15923821  0.97525401  1.0
  Hg  Hg21  1  0.00000000  0.50000000  0.00000000  1.0