The material structure described by Ca(SO5)2 crystallizes in the hexagonal P6_4 space group. Ca(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(4) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.702
_cell_length_b   6.702
_cell_length_c   17.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   662.000
_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  0.000  0.000  0.333  1.0
  Ca  Ca1  1  0.000  0.000  0.999  1.0
  Ca  Ca2  1  0.000  0.000  0.666  1.0
  S  S3  1  0.395  0.305  0.165  1.0
  S  S4  1  0.910  0.605  0.832  1.0
  S  S5  1  0.695  0.090  0.499  1.0
  S  S6  1  0.605  0.695  0.165  1.0
  S  S7  1  0.090  0.395  0.832  1.0
  S  S8  1  0.305  0.910  0.499  1.0
  O  O9  1  0.254  0.237  0.238  1.0
  O  O10  1  0.983  0.746  0.905  1.0
  O  O11  1  0.763  0.017  0.571  1.0
  O  O12  1  0.746  0.763  0.238  1.0
  O  O13  1  0.017  0.254  0.905  1.0
  O  O14  1  0.237  0.983  0.571  1.0
  O  O15  1  0.243  0.252  0.096  1.0
  O  O16  1  0.009  0.757  0.762  1.0
  O  O17  1  0.748  0.991  0.429  1.0
  O  O18  1  0.757  0.748  0.096  1.0
  O  O19  1  0.991  0.243  0.762  1.0
  O  O20  1  0.252  0.009  0.429  1.0
  O  O21  1  0.564  0.233  0.162  1.0
  O  O22  1  0.669  0.436  0.828  1.0
  O  O23  1  0.767  0.331  0.495  1.0
  O  O24  1  0.436  0.767  0.162  1.0
  O  O25  1  0.331  0.564  0.828  1.0
  O  O26  1  0.233  0.669  0.495  1.0
  O  O27  1  0.184  0.685  0.326  1.0
  O  O28  1  0.501  0.816  0.993  1.0
  O  O29  1  0.315  0.499  0.660  1.0
  O  O30  1  0.816  0.315  0.326  1.0
  O  O31  1  0.499  0.184  0.993  1.0
  O  O32  1  0.685  0.501  0.660  1.0
  O  O33  1  0.813  0.495  0.332  1.0
  O  O34  1  0.683  0.187  0.999  1.0
  O  O35  1  0.505  0.317  0.666  1.0
  O  O36  1  0.187  0.505  0.332  1.0
  O  O37  1  0.317  0.813  0.999  1.0
  O  O38  1  0.495  0.683  0.666  1.0
[/CIF]
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The material structure described by Ca(SO5)2 crystallizes in the hexagonal P6_4 space group. Ca(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. S(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(4) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.702
_cell_length_b   6.702
_cell_length_c   17.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   662.000
_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  0.000  0.000  0.333  1.0
  Ca  Ca1  1  0.000  0.000  0.999  1.0
  Ca  Ca2  1  0.000  0.000  0.666  1.0
  S  S3  1  0.395  0.305  0.165  1.0
  S  S4  1  0.910  0.605  0.832  1.0
  S  S5  1  0.695  0.090  0.499  1.0
  S  S6  1  0.605  0.695  0.165  1.0
  S  S7  1  0.090  0.395  0.832  1.0
  S  S8  1  0.305  0.910  0.499  1.0
  O  O9  1  0.254  0.237  0.238  1.0
  O  O10  1  0.983  0.746  0.905  1.0
  O  O11  1  0.763  0.017  0.571  1.0
  O  O12  1  0.746  0.763  0.238  1.0
  O  O13  1  0.017  0.254  0.905  1.0
  O  O14  1  0.237  0.983  0.571  1.0
  O  O15  1  0.243  0.252  0.096  1.0
  O  O16  1  0.009  0.757  0.762  1.0
  O  O17  1  0.748  0.991  0.429  1.0
  O  O18  1  0.757  0.748  0.096  1.0
  O  O19  1  0.991  0.243  0.762  1.0
  O  O20  1  0.252  0.009  0.429  1.0
  O  O21  1  0.564  0.233  0.162  1.0
  O  O22  1  0.669  0.436  0.828  1.0
  O  O23  1  0.767  0.331  0.495  1.0
  O  O24  1  0.436  0.767  0.162  1.0
  O  O25  1  0.331  0.564  0.828  1.0
  O  O26  1  0.233  0.669  0.495  1.0
  O  O27  1  0.184  0.685  0.326  1.0
  O  O28  1  0.501  0.816  0.993  1.0
  O  O29  1  0.315  0.499  0.660  1.0
  O  O30  1  0.816  0.315  0.326  1.0
  O  O31  1  0.499  0.184  0.993  1.0
  O  O32  1  0.685  0.501  0.660  1.0
  O  O33  1  0.813  0.495  0.332  1.0
  O  O34  1  0.683  0.187  0.999  1.0
  O  O35  1  0.505  0.317  0.666  1.0
  O  O36  1  0.187  0.505  0.332  1.0
  O  O37  1  0.317  0.813  0.999  1.0
  O  O38  1  0.495  0.683  0.666  1.0
[/CIF]
.