data_Ca4Ni5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   10.51
_cell_angle_alpha   93.14
_cell_angle_beta   93.14
_cell_angle_gamma   58.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ni5(TeO6)3
_chemical_formula_sum   'Ca8 Ni10 Te6 O36'
_cell_volume   748.49
_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  0.02  0.27  0.97  1.0
  Ca  Ca1  1  0.33  0.58  0.63  1.0
  Ca  Ca2  1  0.62  0.27  0.28  1.0
  Ca  Ca3  1  0.65  0.58  0.11  1.0
  Ca  Ca4  1  0.66  0.42  0.38  1.0
  Ca  Ca5  1  0.69  0.73  0.22  1.0
  Ca  Ca6  1  0.29  0.73  0.53  1.0
  Ca  Ca7  1  0.98  0.42  0.87  1.0
  Ni  Ni8  1  0.99  0.98  0.68  1.0
  Ni  Ni9  1  0.32  0.02  0.43  1.0
  Ni  Ni10  1  0.67  0.28  0.64  1.0
  Ni  Ni11  1  0.34  0.72  0.88  1.0
  Ni  Ni12  1  0.97  0.28  0.61  1.0
  Ni  Ni13  1  0.49  0.94  0.87  1.0
  Ni  Ni14  1  0.82  0.06  0.62  1.0
  Ni  Ni15  1  0.64  0.72  0.86  1.0
  Ni  Ni16  1  0.31  0.02  0.81  1.0
  Ni  Ni17  1  0.98  0.98  0.06  1.0
  Te  Te18  1  0.79  0.09  0.17  1.0
  Te  Te19  1  0.0  0.0  0.0  1.0
  Te  Te20  1  0.67  0.0  0.25  1.0
  Te  Te21  1  0.12  0.91  0.93  1.0
  Te  Te22  1  0.51  0.91  0.32  1.0
  Te  Te23  1  0.18  0.09  0.57  1.0
  O  O24  1  0.48  0.3  0.38  1.0
  O  O25  1  0.12  0.69  0.88  1.0
  O  O26  1  0.05  0.4  0.82  1.0
  O  O27  1  0.93  0.83  0.72  1.0
  O  O28  1  0.86  0.69  0.86  1.0
  O  O29  1  0.7  0.83  0.53  1.0
  O  O30  1  0.28  0.97  0.34  1.0
  O  O31  1  0.87  0.86  0.96  1.0
  O  O32  1  0.43  0.14  0.53  1.0
  O  O33  1  0.71  0.75  0.77  1.0
  O  O34  1  0.96  0.75  0.96  1.0
  O  O35  1  0.6  0.25  0.72  1.0
  O  O36  1  0.19  0.31  0.62  1.0
  O  O37  1  0.92  0.46  0.45  1.0
  O  O38  1  0.02  0.75  0.78  1.0
  O  O39  1  0.03  0.03  0.15  1.0
  O  O40  1  0.35  0.25  0.53  1.0
  O  O41  1  0.05  0.46  0.29  1.0
  O  O42  1  0.59  0.4  0.43  1.0
  O  O43  1  0.29  0.25  0.72  1.0
  O  O44  1  0.81  0.7  0.14  1.0
  O  O45  1  0.38  0.54  0.05  1.0
  O  O46  1  0.1  0.86  0.78  1.0
  O  O47  1  0.95  0.03  0.59  1.0
  O  O48  1  0.26  0.6  0.68  1.0
  O  O49  1  0.6  0.17  0.97  1.0
  O  O50  1  0.38  0.25  0.02  1.0
  O  O51  1  0.36  0.97  0.9  1.0
  O  O52  1  0.45  0.31  0.63  1.0
  O  O53  1  0.25  0.54  0.2  1.0
  O  O54  1  0.83  0.7  0.11  1.0
  O  O55  1  0.38  0.17  0.77  1.0
  O  O56  1  0.2  0.14  0.71  1.0
  O  O57  1  0.93  0.75  0.47  1.0
  O  O58  1  0.72  0.6  0.06  1.0
  O  O59  1  0.5  0.3  0.36  1.0

data_Ca4Ni5(TeO6)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.94
_cell_length_b   9.15
_cell_length_c   10.51
_cell_angle_alpha   93.14
_cell_angle_beta   90.0
_cell_angle_gamma   119.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ni5(TeO6)3
_chemical_formula_sum   'Ca8 Ni10 Te6 O36'
_cell_volume   748.49
_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  0.27  0.58  0.78  1.0
  Ca  Ca1  1  0.27  0.98  0.47  1.0
  Ca  Ca2  1  0.42  0.09  0.37  1.0
  Ca  Ca3  1  0.42  0.77  0.89  1.0
  Ca  Ca4  1  0.58  0.6  0.13  1.0
  Ca  Ca5  1  0.58  0.93  0.62  1.0
  Ca  Ca6  1  0.73  0.11  0.72  1.0
  Ca  Ca7  1  0.73  0.72  0.03  1.0
  Ni  Ni8  1  0.02  0.03  0.32  1.0
  Ni  Ni9  1  0.02  0.04  0.94  1.0
  Ni  Ni10  1  0.06  0.57  0.13  1.0
  Ni  Ni11  1  0.28  0.64  0.14  1.0
  Ni  Ni12  1  0.28  0.94  0.12  1.0
  Ni  Ni13  1  0.72  0.05  0.36  1.0
  Ni  Ni14  1  0.72  0.75  0.39  1.0
  Ni  Ni15  1  0.94  0.12  0.38  1.0
  Ni  Ni16  1  0.98  0.66  0.57  1.0
  Ni  Ni17  1  0.98  0.66  0.19  1.0
  Te  Te18  1  0.0  0.0  0.0  1.0
  Te  Te19  1  0.0  0.33  0.75  1.0
  Te  Te20  1  0.09  0.58  0.68  1.0
  Te  Te21  1  0.09  0.97  0.07  1.0
  Te  Te22  1  0.91  0.11  0.83  1.0
  Te  Te23  1  0.91  0.73  0.43  1.0
  O  O24  1  0.03  0.67  0.1  1.0
  O  O25  1  0.03  0.75  0.66  1.0
  O  O26  1  0.14  0.04  0.22  1.0
  O  O27  1  0.14  0.27  0.04  1.0
  O  O28  1  0.17  0.24  0.28  1.0
  O  O29  1  0.17  0.46  0.47  1.0
  O  O30  1  0.25  0.23  0.22  1.0
  O  O31  1  0.25  0.29  0.04  1.0
  O  O32  1  0.25  0.33  0.53  1.0
  O  O33  1  0.25  0.54  0.23  1.0
  O  O34  1  0.3  0.48  0.89  1.0
  O  O35  1  0.3  0.49  0.86  1.0
  O  O36  1  0.31  0.19  0.12  1.0
  O  O37  1  0.31  0.45  0.14  1.0
  O  O38  1  0.4  0.14  0.32  1.0
  O  O39  1  0.4  0.68  0.94  1.0
  O  O40  1  0.46  0.08  0.95  1.0
  O  O41  1  0.46  0.21  0.8  1.0
  O  O42  1  0.54  0.48  0.71  1.0
  O  O43  1  0.54  0.61  0.55  1.0
  O  O44  1  0.6  0.02  0.57  1.0
  O  O45  1  0.6  0.56  0.18  1.0
  O  O46  1  0.69  0.24  0.37  1.0
  O  O47  1  0.69  0.51  0.38  1.0
  O  O48  1  0.7  0.2  0.64  1.0
  O  O49  1  0.7  0.22  0.62  1.0
  O  O50  1  0.75  0.15  0.28  1.0
  O  O51  1  0.75  0.37  0.98  1.0
  O  O52  1  0.75  0.4  0.47  1.0
  O  O53  1  0.75  0.46  0.28  1.0
  O  O54  1  0.83  0.23  0.03  1.0
  O  O55  1  0.83  0.46  0.23  1.0
  O  O56  1  0.86  0.43  0.47  1.0
  O  O57  1  0.86  0.66  0.29  1.0
  O  O58  1  0.97  0.02  0.41  1.0
  O  O59  1  0.97  0.94  0.85  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Te Te Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Ca4Ni5(TeO6)3 crystallizes in the triclinic P1 space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Ca(8), one Te(2), one O(16), one O(28), and one O(35) atom. The Ca(1)-Ca(8) bond length is 1.69 Å. The Ca(1)-Te(2) bond length is 2.55 Å. The Ca(1)-O(16) bond length is 2.94 Å. The Ca(1)-O(28) bond length is 2.96 Å. The Ca(1)-O(35) bond length is 3.02 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(7); one O(29); and one O(3,25) atom. The Ca(2)-Ca(7) bond length is 1.69 Å. The Ca(2)-O(29) bond length is 2.15 Å. The Ca(2)-O(3,25) bond length is 0.75 Å. In the third Ca site, Ca(3) is bonded in a distorted single-bond geometry to one Te(1), one Te(3), one O(30), and one O(36) atom. The Ca(3)-Te(1) bond length is 1.90 Å. The Ca(3)-Te(3) bond length is 2.24 Å. The Ca(3)-O(30) bond length is 3.04 Å. The Ca(3)-O(36) bond length is 1.32 Å. In the fourth Ca site, Ca(4,5) is bonded in a single-bond geometry to one O(22) and one O(35) atom. The Ca(4,5)-O(22) bond length is 2.75 Å. The Ca(4,5)-O(35) bond length is 0.92 Å. In the fifth Ca site, Ca(6) is bonded in a distorted single-bond geometry to one Te(3), one Te(5), one O(18), and one O(21) atom. The Ca(6)-Te(3) bond length is 2.37 Å. The Ca(6)-Te(5) bond length is 1.90 Å. The Ca(6)-O(18) bond length is 3.04 Å. The Ca(6)-O(21) bond length is 1.32 Å. In the sixth Ca site, Ca(7) is bonded in a 5-coordinate geometry to one Ca(2), one Te(6), one O(19), one O(24), and one O(7) atom. The Ca(7)-Te(6) bond length is 2.91 Å. The Ca(7)-O(19) bond length is 3.02 Å. The Ca(7)-O(24) bond length is 2.96 Å. The Ca(7)-O(7) bond length is 2.94 Å. In the seventh Ca site, Ca(8) is bonded in a single-bond geometry to one Ca(1); one O(3,25); and one O(5) atom. The Ca(8)-O(3,25) bond length is 0.75 Å. The Ca(8)-O(5) bond length is 2.15 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one O(23), one O(24), and one O(4) atom. The Ni(1)-O(23) bond length is 1.47 Å. The Ni(1)-O(24) bond length is 1.04 Å. The Ni(1)-O(4) bond length is 1.78 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Te(5), one O(7), and one O(9) atom. The Ni(2)-Te(5) bond length is 1.92 Å. The Ni(2)-O(7) bond length is 1.17 Å. The Ni(2)-O(9) bond length is 2.05 Å. In the third Ni site, Ni(3,8) is bonded in a distorted single-bond geometry to one O(10,12) and one O(29) atom. The Ni(3,8)-O(10,12) bond length is 1.26 Å. The Ni(3,8)-O(29) bond length is 1.90 Å. In the fourth Ni site, Ni(4) is bonded in a 5-coordinate geometry to one Te(4), one O(2), one O(22), one O(23), and one O(28) atom. The Ni(4)-Te(4) bond length is 1.88 Å. The Ni(4)-O(2) bond length is 2.15 Å. The Ni(4)-O(22) bond length is 2.35 Å. The Ni(4)-O(23) bond length is 2.12 Å. The Ni(4)-O(28) bond length is 2.40 Å. In the fifth Ni site, Ni(5) is bonded in a 5-coordinate geometry to one Te(6), one O(13), one O(14), one O(24), and one O(33) atom. The Ni(5)-Te(6) bond length is 1.88 Å. The Ni(5)-O(13) bond length is 2.15 Å. The Ni(5)-O(14) bond length is 2.35 Å. The Ni(5)-O(24) bond length is 2.40 Å. The Ni(5)-O(33) bond length is 2.12 Å. In the sixth Ni site, Ni(6) is bonded in a single-bond geometry to one O(28) and one O(32) atom. The Ni(6)-O(28) bond length is 1.13 Å. The Ni(6)-O(32) bond length is 2.09 Å. In the seventh Ni site, Ni(7) is bonded in a single-bond geometry to one O(24) and one O(4) atom. The Ni(7)-O(24) bond length is 1.13 Å. The Ni(7)-O(4) bond length is 2.09 Å. In the eighth Ni site, Ni(9) is bonded in a 3-coordinate geometry to one O(28), one O(32), and one O(33) atom. The Ni(9)-O(28) bond length is 1.04 Å. The Ni(9)-O(32) bond length is 1.78 Å. The Ni(9)-O(33) bond length is 1.47 Å. In the ninth Ni site, Ni(10) is bonded in a distorted bent 120 degrees geometry to one Te(1), one Te(2), and one O(16) atom. The Ni(10)-Te(1) bond length is 1.92 Å. The Ni(10)-Te(2) bond length is 0.73 Å. The Ni(10)-O(16) bond length is 1.17 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Ca(3), one Ni(10), one Te(3), one O(16), and one O(26) atom. The Te(1)-Te(3) bond length is 1.95 Å. The Te(1)-O(16) bond length is 1.92 Å. The Te(1)-O(26) bond length is 2.62 Å. In the second Te site, Te(2) is bonded in a single-bond geometry to one Ca(1) and one Ni(10) atom. In the third Te site, Te(3) is bonded in a distorted hexagonal planar geometry to one Ca(3), one Ca(6), one Te(1), one Te(5), one O(21), and one O(36) atom. The Te(3)-Te(5) bond length is 2.22 Å. The Te(3)-O(21) bond length is 2.59 Å. The Te(3)-O(36) bond length is 2.60 Å. In the fourth Te site, Te(4) is bonded in a 1-coordinate geometry to one Ni(4), one O(2), and one O(23) atom. The Te(4)-O(2) bond length is 2.02 Å. The Te(4)-O(23) bond length is 1.62 Å. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to one Ca(6), one Ni(2), one Te(3), one O(6), and one O(7) atom. The Te(5)-O(6) bond length is 2.62 Å. The Te(5)-O(7) bond length is 1.92 Å. In the sixth Te site, Te(6) is bonded in a 1-coordinate geometry to one Ca(7), one Ni(5), one O(13), and one O(33) atom. The Te(6)-O(13) bond length is 2.02 Å. The Te(6)-O(33) bond length is 1.62 Å. There are thirty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(36) atom. The O(1)-O(36) bond length is 0.34 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(4), one Te(4), one O(11), one O(15), and one O(23) atom. The O(2)-O(11) bond length is 1.61 Å. The O(2)-O(15) bond length is 1.31 Å. The O(2)-O(23) bond length is 1.82 Å. In the third O site, O(3,25) is bonded in a single-bond geometry to one Ca(8) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(7), and one O(15) atom. The O(4)-O(15) bond length is 0.96 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(8); one Ni(3,8); one O(10,12); and one O(11) atom. The O(5)-Ni(3,8) bond length is 1.90 Å. The O(5)-O(10,12) bond length is 1.48 Å. The O(5)-O(11) bond length is 1.61 Å. In the sixth O site, O(6) is bonded in a water-like geometry to one Te(5) and one O(34) atom. The O(6)-O(34) bond length is 1.86 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(7), one Ni(2), and one Te(5) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(11) atom. The O(8)-O(11) bond length is 0.90 Å. In the ninth O site, O(9) is bonded in a water-like geometry to one Ni(2) and one O(17) atom. The O(9)-O(17) bond length is 0.90 Å. In the tenth O site, O(10,12) is bonded in a distorted single-bond geometry to one Ni(3,8) and one O(5) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one O(2), one O(5), and one O(8) atom. In the twelfth O site, O(13) is bonded in a 5-coordinate geometry to one Ni(5), one Te(6), one O(17), one O(20), and one O(33) atom. The O(13)-O(17) bond length is 1.61 Å. The O(13)-O(20) bond length is 1.31 Å. The O(13)-O(33) bond length is 1.82 Å. In the thirteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Ca(4,5); one Ni(5); and one O(18) atom. The O(14)-Ca(4,5) bond length is 2.75 Å. The O(14)-O(18) bond length is 2.06 Å. In the fourteenth O site, O(15) is bonded in a 3-coordinate geometry to one O(2), one O(23), and one O(4) atom. The O(15)-O(23) bond length is 1.58 Å. In the fifteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ca(1), one Ni(10), and one Te(1) atom. In the sixteenth O site, O(17) is bonded in a distorted single-bond geometry to one O(13), one O(29), and one O(9) atom. The O(17)-O(29) bond length is 1.61 Å. In the seventeenth O site, O(18) is bonded in a 2-coordinate geometry to one Ca(6) and one O(14) atom. In the eighteenth O site, O(19) is bonded in a single-bond geometry to one Ca(4,5) and one Ca(7) atom. The O(19)-Ca(4,5) bond length is 0.92 Å. In the nineteenth O site, O(20) is bonded in a 3-coordinate geometry to one O(13), one O(32), and one O(33) atom. The O(20)-O(32) bond length is 0.96 Å. The O(20)-O(33) bond length is 1.58 Å. In the twentieth O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Ca(6), one Te(3), and one O(31) atom. The O(21)-O(31) bond length is 0.34 Å. In the twenty-first O site, O(22) is bonded in a distorted L-shaped geometry to one Ca(4,5); one Ni(4); and one O(30) atom. The O(22)-O(30) bond length is 2.06 Å. In the twenty-second O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(4), one Te(4), one O(15), and one O(2) atom. In the twenty-third O site, O(24) is bonded in a distorted L-shaped geometry to one Ca(7), one Ni(1), one Ni(5), and one Ni(7) atom. In the twenty-fourth O site, O(26) is bonded in a water-like geometry to one Te(1) and one O(27) atom. The O(26)-O(27) bond length is 1.86 Å. In the twenty-fifth O site, O(27) is bonded in a single-bond geometry to one O(26) atom. In the twenty-sixth O site, O(28) is bonded in a distorted L-shaped geometry to one Ca(1), one Ni(4), one Ni(6), and one Ni(9) atom. In the twenty-seventh O site, O(29) is bonded in a 4-coordinate geometry to one Ca(2); one Ni(3,8); one O(10,12); and one O(17) atom. The O(29)-O(10,12) bond length is 1.48 Å. In the twenty-eighth O site, O(30) is bonded in a 2-coordinate geometry to one Ca(3) and one O(22) atom. In the twenty-ninth O site, O(31) is bonded in a single-bond geometry to one O(21) atom. In the thirtieth O site, O(32) is bonded in a 3-coordinate geometry to one Ni(6), one Ni(9), and one O(20) atom. In the thirty-first O site, O(33) is bonded in a distorted bent 120 degrees geometry to one Ni(5), one Ni(9), one Te(6), one O(13), and one O(20) atom. In the thirty-second O site, O(34) is bonded in a single-bond geometry to one O(6) atom. In the thirty-third O site, O(35) is bonded in a single-bond geometry to one Ca(1) and one Ca(4,5) atom. In the thirty-fourth O site, O(36) is bonded in a distorted bent 150 degrees geometry to one Ca(3), one Te(3), and one O(1) atom.