data_CaCuAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   9.18
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAsHO5
_chemical_formula_sum   'Ca4 Cu4 As4 H4 O20'
_cell_volume   394.5
_cell_formula_units_Z   4
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  Ca4  1  0.54  0.51  0.68  1.0
  Ca  Ca5  1  0.52  0.26  0.99  1.0
  Ca  Ca6  1  0.2  0.92  0.66  1.0
  Ca  Ca7  1  0.21  0.67  0.35  1.0
  Cu  Cu8  1  0.86  0.9  0.51  1.0
  Cu  Cu9  1  0.96  0.85  0.5  1.0
  Cu  Cu10  1  0.88  0.31  0.83  1.0
  Cu  Cu11  1  0.78  0.26  0.84  1.0
  As  As0  1  0.27  0.44  0.88  1.0
  As  As1  1  0.37  0.33  0.79  1.0
  As  As2  1  0.46  0.85  0.46  1.0
  As  As3  1  0.37  0.74  0.55  1.0
  H  H12  1  0.49  0.99  0.09  1.0
  H  H13  1  0.24  0.77  0.59  1.0
  H  H14  1  0.24  0.4  0.26  1.0
  H  H15  1  0.49  0.18  0.75  1.0
  O  O16  1  0.87  0.09  0.7  1.0
  O  O17  1  0.76  0.92  0.4  1.0
  O  O18  1  0.41  0.49  0.55  1.0
  O  O19  1  0.87  0.39  0.18  1.0
  O  O20  1  0.27  0.33  0.86  1.0
  O  O21  1  0.49  0.47  0.13  1.0
  O  O22  1  0.95  0.38  0.49  1.0
  O  O23  1  0.3  0.29  0.49  1.0
  O  O24  1  0.82  0.89  0.59  1.0
  O  O25  1  0.95  0.66  0.34  1.0
  O  O26  1  0.86  0.5  0.64  1.0
  O  O27  1  0.98  0.32  0.94  1.0
  O  O28  1  0.32  0.9  0.8  1.0
  O  O29  1  0.86  0.8  0.16  1.0
  O  O30  1  0.46  0.74  0.48  1.0
  O  O31  1  0.25  0.87  0.21  1.0
  O  O32  1  0.78  0.79  0.86  1.0
  O  O33  1  0.44  0.7  0.85  1.0
  O  O34  1  0.91  0.3  0.76  1.0
  O  O35  1  0.78  0.07  0.0  1.0

data_CaCuAsHO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.85
_cell_length_b   7.34
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAsHO5
_chemical_formula_sum   'Ca4 Cu4 As4 H4 O20'
_cell_volume   394.5
_cell_formula_units_Z   4
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  0.46  0.32  0.49  1.0
  Ca  Ca1  1  0.48  0.01  0.74  1.0
  Ca  Ca2  1  0.79  0.65  0.33  1.0
  Ca  Ca3  1  0.8  0.34  0.08  1.0
  Cu  Cu4  1  0.04  0.5  0.15  1.0
  Cu  Cu5  1  0.12  0.17  0.69  1.0
  Cu  Cu6  1  0.14  0.49  0.1  1.0
  Cu  Cu7  1  0.22  0.16  0.74  1.0
  As  As8  1  0.54  0.54  0.15  1.0
  As  As9  1  0.63  0.45  0.26  1.0
  As  As10  1  0.63  0.21  0.67  1.0
  As  As11  1  0.73  0.12  0.56  1.0
  H  H12  1  0.51  0.91  0.01  1.0
  H  H13  1  0.51  0.25  0.82  1.0
  H  H14  1  0.76  0.41  0.23  1.0
  H  H15  1  0.76  0.74  0.6  1.0
  O  O16  1  0.02  0.06  0.68  1.0
  O  O17  1  0.05  0.51  0.62  1.0
  O  O18  1  0.05  0.66  0.34  1.0
  O  O19  1  0.09  0.24  0.7  1.0
  O  O20  1  0.13  0.3  0.91  1.0
  O  O21  1  0.13  0.82  0.61  1.0
  O  O22  1  0.14  0.84  0.2  1.0
  O  O23  1  0.14  0.36  0.5  1.0
  O  O24  1  0.18  0.41  0.11  1.0
  O  O25  1  0.22  1.0  0.93  1.0
  O  O26  1  0.22  0.14  0.21  1.0
  O  O27  1  0.24  0.6  0.08  1.0
  O  O28  1  0.51  0.87  0.53  1.0
  O  O29  1  0.54  0.52  0.26  1.0
  O  O30  1  0.56  0.15  0.3  1.0
  O  O31  1  0.59  0.45  0.51  1.0
  O  O32  1  0.68  0.2  0.1  1.0
  O  O33  1  0.7  0.51  0.71  1.0
  O  O34  1  0.73  0.14  0.67  1.0
  O  O35  1  0.75  0.79  0.13  1.0

Ca Ca Ca Ca Cu Cu Cu Cu As As As As H H H H O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Cu Cu Cu Cu As As As As H H H H O O O O O O O O O O O O O O O O O O O O 0 18 o o o 0 26 o o o 0 33 o o o 1 15 o o o 1 20 o o o 1 9 o o o 1 21 o o + 1 7 o o o 1 35 o o + 2 28 o o o 3 25 - o o 3 30 o o o 3 11 o o o 3 31 o o o 4 24 o o o 4 5 o o o 4 16 o + o 4 17 o o o 6 34 o o o 6 7 o o o 6 16 o o o 6 27 o o o 7 15 o o o 7 16 o o o 7 35 o o + 8 20 o o o 8 21 o o + 9 20 o o o 9 15 o o o 9 23 o o o 10 30 o o o 10 31 o o o 11 13 o o o 11 30 o o o 11 33 o o o 12 31 o o o 12 35 o + o 13 33 o o o 14 19 - o o 14 23 o o o 14 21 o o o 15 16 o o o 15 23 o o o 16 24 o - o 16 35 o o + 16 34 o o o 17 29 o o o 18 23 o o o 19 21 o o o 19 27 o o - 19 22 o o o 22 34 o o o 22 26 o o o 22 23 + o o 24 32 o o o 25 29 o o o 26 34 o o o 28 33 o o o 29 32 o o - 29 31 + o o 32 33 o o o 
(Ca(O2)2)2(Ca3Cu4As4(HO5)3)2H2O2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 1333-74-0 atom, one water atom, one Ca(O2)2 cluster, and one Ca3Cu4As4(HO5)3 cluster. In the Ca(O2)2 cluster, Ca(1) is bonded in a 1-coordinate geometry to one O(11), one O(18), and one O(3) atom. The Ca(1)-O(11) bond length is 1.92 Å. The Ca(1)-O(18) bond length is 2.20 Å. The Ca(1)-O(3) bond length is 1.24 Å. There are four inequivalent O sites. In the first O site, O(18) is bonded in a 1-coordinate geometry to one Ca(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one Ca(1) atom. In the third O site, O(7) is bonded in a single-bond geometry to one O(11) atom. The O(7)-O(11) bond length is 1.72 Å. In the fourth O site, O(11) is bonded in a distorted single-bond geometry to one Ca(1) and one O(7) atom. In the Ca3Cu4As4(HO5)3 cluster, there are three inequivalent Ca sites. In the first Ca site, Ca(2) is bonded in a 8-coordinate geometry to one Cu(4), one As(2), one H(1), one H(4), one O(20), one O(4), one O(5), and one O(6) atom. The Ca(2)-Cu(4) bond length is 1.86 Å. The Ca(2)-As(2) bond length is 1.81 Å. The Ca(2)-H(1) bond length is 2.55 Å. The Ca(2)-H(4) bond length is 1.93 Å. The Ca(2)-O(20) bond length is 2.34 Å. The Ca(2)-O(4) bond length is 2.77 Å. The Ca(2)-O(5) bond length is 1.84 Å. The Ca(2)-O(6) bond length is 2.17 Å. In the second Ca site, Ca(3) is bonded in a distorted L-shaped geometry to one Cu(2), one H(2), one O(1), and one O(13) atom. The Ca(3)-Cu(2) bond length is 1.92 Å. The Ca(3)-H(2) bond length is 1.51 Å. The Ca(3)-O(1) bond length is 2.48 Å. The Ca(3)-O(13) bond length is 1.24 Å. In the third Ca site, Ca(4) is bonded in a distorted single-bond geometry to one O(10) and one O(16) atom. The Ca(4)-O(10) bond length is 1.54 Å. The Ca(4)-O(16) bond length is 2.17 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(2), one O(2), and one O(9) atom. The Cu(1)-Cu(2) bond length is 0.73 Å. The Cu(1)-O(2) bond length is 1.04 Å. The Cu(1)-O(9) bond length is 0.57 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Ca(3), one Cu(1), one H(2), one O(10), one O(2), and one O(9) atom. The Cu(2)-H(2) bond length is 1.97 Å. The Cu(2)-O(10) bond length is 2.13 Å. The Cu(2)-O(2) bond length is 1.50 Å. The Cu(2)-O(9) bond length is 1.06 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Cu(4), one O(12), and one O(19) atom. The Cu(3)-Cu(4) bond length is 0.73 Å. The Cu(3)-O(12) bond length is 1.04 Å. The Cu(3)-O(19) bond length is 0.57 Å. In the fourth Cu site, Cu(4) is bonded in a 7-coordinate geometry to one Ca(2), one Cu(3), one H(4), one O(1), one O(12), one O(19), and one O(20) atom. The Cu(4)-H(4) bond length is 1.97 Å. The Cu(4)-O(1) bond length is 1.95 Å. The Cu(4)-O(12) bond length is 1.50 Å. The Cu(4)-O(19) bond length is 1.06 Å. The Cu(4)-O(20) bond length is 2.13 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one O(5) and one O(6) atom. The As(1)-O(5) bond length is 1.03 Å. The As(1)-O(6) bond length is 2.24 Å. In the second As site, As(2) is bonded in a single-bond geometry to one Ca(2), one H(4), one O(5), and one O(8) atom. The As(2)-H(4) bond length is 1.60 Å. The As(2)-O(5) bond length is 0.75 Å. The As(2)-O(8) bond length is 2.24 Å. In the third As site, As(3) is bonded in a distorted single-bond geometry to one O(15) and one O(16) atom. The As(3)-O(15) bond length is 1.03 Å. The As(3)-O(16) bond length is 2.24 Å. In the fourth As site, As(4) is bonded in a distorted single-bond geometry to one H(2) and one O(15) atom. The As(4)-H(2) bond length is 0.84 Å. The As(4)-O(15) bond length is 0.75 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ca(2) atom. In the second H site, H(2) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Cu(2), and one As(4) atom. In the third H site, H(4) is bonded in a distorted T-shaped geometry to one Ca(2), one Cu(4), and one As(2) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one Cu(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one Cu(2) atom. In the third O site, O(4) is bonded in a 2-coordinate geometry to one Ca(2) and one O(12) atom. The O(4)-O(12) bond length is 1.96 Å. In the fourth O site, O(5) is bonded in a distorted water-like geometry to one Ca(2), one As(1), and one As(2) atom. In the fifth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(2) and one As(1) atom. In the sixth O site, O(8) is bonded in a distorted single-bond geometry to one As(2) atom. In the seventh O site, O(9) is bonded in a single-bond geometry to one Cu(1) and one Cu(2) atom. In the eighth O site, O(10) is bonded in a distorted single-bond geometry to one Ca(4), one Cu(2), and one O(14) atom. The O(10)-O(14) bond length is 1.91 Å. In the ninth O site, O(12) is bonded in a single-bond geometry to one Cu(3), one Cu(4), and one O(4) atom. In the tenth O site, O(13) is bonded in a single-bond geometry to one Ca(3) atom. In the eleventh O site, O(14) is bonded in a single-bond geometry to one O(10) atom. In the twelfth O site, O(15) is bonded in a distorted water-like geometry to one As(3) and one As(4) atom. In the thirteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ca(4) and one As(3) atom. In the fourteenth O site, O(19) is bonded in a single-bond geometry to one Cu(3) and one Cu(4) atom. In the fifteenth O site, O(20) is bonded in a 2-coordinate geometry to one Ca(2) and one Cu(4) atom.