# generated using pymatgen
data_Ba4CaCu6(HgO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71410000
_cell_length_b   7.43637600
_cell_length_c   16.86498500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4CaCu6(HgO8)2
_chemical_formula_sum   'Ba4 Ca1 Cu6 Hg2 O16'
_cell_volume   465.80151048
_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
  Ba  Ba0  1  0.50000000  0.00000000  0.81738100  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.81719300  1.0
  Ba  Ba2  1  0.50000000  0.00000000  0.18207800  1.0
  Ba  Ba3  1  0.50000000  0.50000000  0.18199700  1.0
  Ca  Ca4  1  0.50000000  0.00000000  0.40242900  1.0
  Cu  Cu5  1  0.00000000  0.75010500  0.67951800  1.0
  Cu  Cu6  1  0.00000000  0.24989500  0.67951800  1.0
  Cu  Cu7  1  0.00000000  0.73671600  0.31588800  1.0
  Cu  Cu8  1  0.00000000  0.26328400  0.31588800  1.0
  Cu  Cu9  1  0.00000000  0.74528500  0.51069700  1.0
  Cu  Cu10  1  0.00000000  0.25471500  0.51069700  1.0
  Hg  Hg11  1  0.00000000  0.75011100  0.00051700  1.0
  Hg  Hg12  1  0.00000000  0.24988900  0.00051700  1.0
  O  O13  1  0.50000000  0.75903000  0.49476000  1.0
  O  O14  1  0.50000000  0.24097000  0.49476000  1.0
  O  O15  1  0.00000000  0.00000000  0.48785800  1.0
  O  O16  1  0.00000000  0.50000000  0.49884800  1.0
  O  O17  1  0.00000000  0.74959000  0.88187000  1.0
  O  O18  1  0.00000000  0.25041000  0.88187000  1.0
  O  O19  1  0.00000000  0.75266000  0.11930400  1.0
  O  O20  1  0.00000000  0.24734000  0.11930400  1.0
  O  O21  1  0.50000000  0.76590000  0.30054300  1.0
  O  O22  1  0.50000000  0.23410000  0.30054300  1.0
  O  O23  1  0.50000000  0.75015700  0.70332000  1.0
  O  O24  1  0.50000000  0.24984300  0.70332000  1.0
  O  O25  1  0.00000000  0.00000000  0.30703300  1.0
  O  O26  1  0.00000000  0.50000000  0.28847100  1.0
  O  O27  1  0.00000000  0.00000000  0.70275800  1.0
  O  O28  1  0.00000000  0.50000000  0.70254400  1.0