The material described by Ca2Cu2Si3(HO3)4 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), two equivalent O(3), and two equivalent O(7) atoms to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Si(2)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(7) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra and  a cornercorner with one Cu(1)O5 trigonal bipyramid. In the second Si site, Si(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and  a cornercorner with one Cu(1)O5 trigonal bipyramid. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(5) and one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ca(1), one Cu(1), and one Si(2) atom to form distorted corner-sharing OCa2CuSi trigonal pyramids. In the second O site, O(5) is bonded to two equivalent Ca(1), one Si(1), and one H(1) atom to form distorted OCa2SiH tetrahedra that share corners with two equivalent O(4)Ca2CuSi trigonal pyramids and  an edgeedge with one O(5)Ca2SiH tetrahedra. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Si(1) atom. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Cu(1), one Cu(2), one H(1), and one H(2) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Cu(2), and one Si(2) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2Cu2Si3(HO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.310
_cell_length_b   5.452
_cell_length_c   7.104
_cell_angle_alpha   86.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.701
_cell_formula_units_Z   2
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  0.605  0.956  0.123  1.0
  Ca  Ca1  1  0.105  0.044  0.877  1.0
  Ca  Ca2  1  0.395  0.044  0.877  1.0
  Ca  Ca3  1  0.895  0.956  0.123  1.0
  Cu  Cu4  1  0.750  0.777  0.481  1.0
  Cu  Cu5  1  0.250  0.223  0.519  1.0
  Cu  Cu6  1  0.750  0.292  0.560  1.0
  Cu  Cu7  1  0.250  0.708  0.440  1.0
  Si  Si8  1  0.577  0.539  0.778  1.0
  Si  Si9  1  0.077  0.461  0.222  1.0
  Si  Si10  1  0.423  0.461  0.222  1.0
  Si  Si11  1  0.923  0.539  0.778  1.0
  Si  Si12  1  0.750  0.448  0.086  1.0
  Si  Si13  1  0.250  0.552  0.914  1.0
  H  H14  1  0.590  0.993  0.641  1.0
  H  H15  1  0.090  0.007  0.359  1.0
  H  H16  1  0.410  0.007  0.359  1.0
  H  H17  1  0.910  0.993  0.641  1.0
  H  H18  1  0.592  0.194  0.458  1.0
  H  H19  1  0.092  0.806  0.542  1.0
  H  H20  1  0.408  0.806  0.542  1.0
  H  H21  1  0.908  0.194  0.458  1.0
  O  O22  1  0.750  0.206  0.227  1.0
  O  O23  1  0.250  0.794  0.773  1.0
  O  O24  1  0.650  0.418  0.951  1.0
  O  O25  1  0.150  0.582  0.049  1.0
  O  O26  1  0.350  0.582  0.049  1.0
  O  O27  1  0.850  0.418  0.951  1.0
  O  O28  1  0.651  0.546  0.585  1.0
  O  O29  1  0.151  0.454  0.415  1.0
  O  O30  1  0.349  0.454  0.415  1.0
  O  O31  1  0.849  0.546  0.585  1.0
  O  O32  1  0.750  0.716  0.176  1.0
  O  O33  1  0.250  0.284  0.824  1.0
  O  O34  1  0.550  0.828  0.814  1.0
  O  O35  1  0.050  0.172  0.186  1.0
  O  O36  1  0.450  0.172  0.186  1.0
  O  O37  1  0.950  0.828  0.814  1.0
  O  O38  1  0.513  0.648  0.251  1.0
  O  O39  1  0.013  0.352  0.749  1.0
  O  O40  1  0.487  0.352  0.749  1.0
  O  O41  1  0.987  0.648  0.251  1.0
  O  O42  1  0.631  0.059  0.522  1.0
  O  O43  1  0.131  0.941  0.478  1.0
  O  O44  1  0.369  0.941  0.478  1.0
  O  O45  1  0.869  0.059  0.522  1.0
[/CIF]
.
The material described by Ca2Cu2Si3(HO3)4 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), two equivalent O(3), and two equivalent O(7) atoms to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Si(2)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(7) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra and  a cornercorner with one Cu(1)O5 trigonal bipyramid. In the second Si site, Si(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and  a cornercorner with one Cu(1)O5 trigonal bipyramid. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(5) and one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ca(1), one Cu(1), and one Si(2) atom to form distorted corner-sharing OCa2CuSi trigonal pyramids. In the second O site, O(5) is bonded to two equivalent Ca(1), one Si(1), and one H(1) atom to form distorted OCa2SiH tetrahedra that share corners with two equivalent O(4)Ca2CuSi trigonal pyramids and  an edgeedge with one O(5)Ca2SiH tetrahedra. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Si(1) atom. In the fourth O site, O(7) is bonded in a distorted water-like geometry to one Cu(1), one Cu(2), one H(1), and one H(2) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Cu(2), and one Si(2) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ca2Cu2Si3(HO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.310
_cell_length_b   5.452
_cell_length_c   7.104
_cell_angle_alpha   86.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.701
_cell_formula_units_Z   2
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  0.605  0.956  0.123  1.0
  Ca  Ca1  1  0.105  0.044  0.877  1.0
  Ca  Ca2  1  0.395  0.044  0.877  1.0
  Ca  Ca3  1  0.895  0.956  0.123  1.0
  Cu  Cu4  1  0.750  0.777  0.481  1.0
  Cu  Cu5  1  0.250  0.223  0.519  1.0
  Cu  Cu6  1  0.750  0.292  0.560  1.0
  Cu  Cu7  1  0.250  0.708  0.440  1.0
  Si  Si8  1  0.577  0.539  0.778  1.0
  Si  Si9  1  0.077  0.461  0.222  1.0
  Si  Si10  1  0.423  0.461  0.222  1.0
  Si  Si11  1  0.923  0.539  0.778  1.0
  Si  Si12  1  0.750  0.448  0.086  1.0
  Si  Si13  1  0.250  0.552  0.914  1.0
  H  H14  1  0.590  0.993  0.641  1.0
  H  H15  1  0.090  0.007  0.359  1.0
  H  H16  1  0.410  0.007  0.359  1.0
  H  H17  1  0.910  0.993  0.641  1.0
  H  H18  1  0.592  0.194  0.458  1.0
  H  H19  1  0.092  0.806  0.542  1.0
  H  H20  1  0.408  0.806  0.542  1.0
  H  H21  1  0.908  0.194  0.458  1.0
  O  O22  1  0.750  0.206  0.227  1.0
  O  O23  1  0.250  0.794  0.773  1.0
  O  O24  1  0.650  0.418  0.951  1.0
  O  O25  1  0.150  0.582  0.049  1.0
  O  O26  1  0.350  0.582  0.049  1.0
  O  O27  1  0.850  0.418  0.951  1.0
  O  O28  1  0.651  0.546  0.585  1.0
  O  O29  1  0.151  0.454  0.415  1.0
  O  O30  1  0.349  0.454  0.415  1.0
  O  O31  1  0.849  0.546  0.585  1.0
  O  O32  1  0.750  0.716  0.176  1.0
  O  O33  1  0.250  0.284  0.824  1.0
  O  O34  1  0.550  0.828  0.814  1.0
  O  O35  1  0.050  0.172  0.186  1.0
  O  O36  1  0.450  0.172  0.186  1.0
  O  O37  1  0.950  0.828  0.814  1.0
  O  O38  1  0.513  0.648  0.251  1.0
  O  O39  1  0.013  0.352  0.749  1.0
  O  O40  1  0.487  0.352  0.749  1.0
  O  O41  1  0.987  0.648  0.251  1.0
  O  O42  1  0.631  0.059  0.522  1.0
  O  O43  1  0.131  0.941  0.478  1.0
  O  O44  1  0.369  0.941  0.478  1.0
  O  O45  1  0.869  0.059  0.522  1.0
[/CIF]
.