# generated using pymatgen
data_Ca16In5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57315954
_cell_length_b   9.65589661
_cell_length_c   9.68213619
_cell_angle_alpha   99.12602273
_cell_angle_beta   100.85364391
_cell_angle_gamma   119.75971358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca16In5Hg
_chemical_formula_sum   'Ca16 In5 Hg1'
_cell_volume   728.94397472
_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  0.92238968  0.76685551  0.39378145  1.0
  Ca  Ca1  1  0.70683045  0.49963638  0.60911283  1.0
  Ca  Ca2  1  0.46732719  0.29756572  0.84919121  1.0
  Ca  Ca3  1  0.53267281  0.70243428  0.15080879  1.0
  Ca  Ca4  1  0.11851629  0.59775079  0.84580590  1.0
  Ca  Ca5  1  0.29316955  0.50036362  0.39088717  1.0
  Ca  Ca6  1  0.32833606  0.87189271  0.60935146  1.0
  Ca  Ca7  1  0.07761032  0.23314449  0.60621855  1.0
  Ca  Ca8  1  0.67166394  0.12810729  0.39064854  1.0
  Ca  Ca9  1  0.88148371  0.40224921  0.15419410  1.0
  Ca  Ca10  1  0.45700245  0.29186318  0.20395426  1.0
  Ca  Ca11  1  0.77169558  0.15316863  0.79977112  1.0
  Ca  Ca12  1  0.03978120  0.93969262  0.82870820  1.0
  Ca  Ca13  1  0.96021880  0.06030738  0.17129180  1.0
  Ca  Ca14  1  0.54299755  0.70813682  0.79604574  1.0
  Ca  Ca15  1  0.22830442  0.84683137  0.20022888  1.0
  In  In16  1  0.82717205  0.66178553  0.00039172  1.0
  In  In17  1  0.67497200  0.84004714  0.52389323  1.0
  In  In18  1  0.17282795  0.33821447  0.99960828  1.0
  In  In19  1  0.50000000  0.00000000  0.00000000  1.0
  In  In20  1  0.32502800  0.15995286  0.47610677  1.0
  Hg  Hg21  1  0.00000000  0.50000000  0.50000000  1.0