# generated using pymatgen
data_Ca2AlHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08747592
_cell_length_b   6.08747677
_cell_length_c   17.17215609
_cell_angle_alpha   77.89132613
_cell_angle_beta   77.89132569
_cell_angle_gamma   45.58617993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlHg3
_chemical_formula_sum   'Ca6 Al3 Hg9'
_cell_volume   442.62790197
_cell_formula_units_Z   3
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  0.27119541  0.27119541  0.23537929  1.0
  Ca  Ca1  1  0.60488037  0.60488037  0.56847752  1.0
  Ca  Ca2  1  0.93841131  0.93841131  0.90199842  1.0
  Ca  Ca3  1  0.05618647  0.05618647  0.09804260  1.0
  Ca  Ca4  1  0.38989724  0.38989724  0.43116796  1.0
  Ca  Ca5  1  0.72327132  0.72327132  0.76479710  1.0
  Al  Al6  1  0.96600671  0.96600671  0.29654576  1.0
  Al  Al7  1  0.29970675  0.29970675  0.62985493  1.0
  Al  Al8  1  0.63312529  0.63312529  0.96327575  1.0
  Hg  Hg9  1  0.75332078  0.75332078  0.09325212  1.0
  Hg  Hg10  1  0.08651885  0.08651885  0.42650043  1.0
  Hg  Hg11  1  0.42028303  0.42028303  0.75969304  1.0
  Hg  Hg12  1  0.39538202  0.39538202  0.03811421  1.0
  Hg  Hg13  1  0.72860210  0.72860210  0.37188863  1.0
  Hg  Hg14  1  0.06234867  0.06234867  0.70505179  1.0
  Hg  Hg15  1  0.55671690  0.55671690  0.23864237  1.0
  Hg  Hg16  1  0.89019655  0.89019655  0.57198242  1.0
  Hg  Hg17  1  0.22395824  0.22395824  0.90533468  1.0