data_BaNa2Ti2(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   114.19
_cell_angle_beta   87.08
_cell_angle_gamma   129.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Ti2(Si2O7)2
_chemical_formula_sum   'Ba2 Na4 Ti4 Si8 O28'
_cell_volume   608.68
_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
  Ba  Ba0  1  0.63  0.5  0.19  1.0
  Ba  Ba1  1  0.63  0.53  0.3  1.0
  Na  Na2  1  0.0  0.0  0.18  1.0
  Na  Na3  1  0.9  0.2  0.26  1.0
  Na  Na4  1  0.37  0.83  0.36  1.0
  Na  Na5  1  0.27  0.0  0.18  1.0
  Ti  Ti6  1  0.37  0.48  0.43  1.0
  Ti  Ti7  1  0.63  0.58  0.43  1.0
  Ti  Ti8  1  0.63  0.6  0.31  1.0
  Ti  Ti9  1  0.63  0.43  0.41  1.0
  Si  Si10  1  0.69  0.99  0.75  1.0
  Si  Si11  1  0.69  0.04  0.61  1.0
  Si  Si12  1  0.57  0.99  0.5  1.0
  Si  Si13  1  0.57  0.99  0.75  1.0
  Si  Si14  1  0.96  0.96  0.61  1.0
  Si  Si15  1  0.31  0.07  0.75  1.0
  Si  Si16  1  0.57  0.04  0.61  1.0
  Si  Si17  1  0.69  0.04  0.86  1.0
  O  O18  1  0.23  0.07  0.57  1.0
  O  O19  1  0.63  0.47  0.13  1.0
  O  O20  1  0.77  0.1  0.46  1.0
  O  O21  1  0.23  0.96  0.46  1.0
  O  O22  1  0.26  0.08  0.93  1.0
  O  O23  1  0.01  0.95  0.82  1.0
  O  O24  1  0.07  0.51  0.16  1.0
  O  O25  1  0.63  0.37  0.15  1.0
  O  O26  1  0.62  0.01  0.23  1.0
  O  O27  1  0.01  0.09  0.02  1.0
  O  O28  1  0.89  0.99  0.23  1.0
  O  O29  1  0.25  0.94  0.13  1.0
  O  O30  1  0.01  0.94  0.13  1.0
  O  O31  1  0.01  0.08  0.93  1.0
  O  O32  1  0.74  1.0  0.2  1.0
  O  O33  1  0.26  0.97  0.31  1.0
  O  O34  1  0.33  0.49  0.16  1.0
  O  O35  1  0.65  0.02  0.13  1.0
  O  O36  1  0.38  0.04  0.13  1.0
  O  O37  1  0.01  0.06  0.2  1.0
  O  O38  1  0.03  0.96  0.46  1.0
  O  O39  1  0.63  0.56  0.02  1.0
  O  O40  1  0.26  0.06  0.2  1.0
  O  O41  1  0.52  0.06  0.13  1.0
  O  O42  1  0.53  0.92  0.93  1.0
  O  O43  1  0.2  0.52  0.06  1.0
  O  O44  1  0.2  0.51  0.16  1.0
  O  O45  1  0.63  0.66  0.05  1.0

data_BaNa2Ti2(Si2O7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.22
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   65.81
_cell_angle_beta   64.94
_cell_angle_gamma   64.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Ti2(Si2O7)2
_chemical_formula_sum   'Ba2 Na4 Ti4 Si8 O28'
_cell_volume   608.68
_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
  Ba  Ba0  1  0.69  0.86  0.81  1.0
  Ba  Ba1  1  0.76  0.9  0.7  1.0
  Na  Na2  1  0.05  0.3  0.74  1.0
  Na  Na3  1  0.18  0.0  0.82  1.0
  Na  Na4  1  0.18  0.73  0.82  1.0
  Na  Na5  1  0.54  0.46  0.64  1.0
  Ti  Ti6  1  0.71  0.96  0.69  1.0
  Ti  Ti7  1  0.86  0.94  0.57  1.0
  Ti  Ti8  1  0.95  0.12  0.57  1.0
  Ti  Ti9  1  0.98  0.8  0.59  1.0
  Si  Si10  1  0.51  0.42  0.5  1.0
  Si  Si11  1  0.58  0.34  0.39  1.0
  Si  Si12  1  0.58  0.46  0.39  1.0
  Si  Si13  1  0.65  0.0  0.39  1.0
  Si  Si14  1  0.68  0.76  0.25  1.0
  Si  Si15  1  0.76  0.3  0.25  1.0
  Si  Si16  1  0.76  0.42  0.25  1.0
  Si  Si17  1  0.82  0.35  0.14  1.0
  O  O18  1  0.01  0.39  0.07  1.0
  O  O19  1  0.08  0.53  0.87  1.0
  O  O20  1  0.09  0.66  0.87  1.0
  O  O21  1  0.1  0.38  0.87  1.0
  O  O22  1  0.14  0.06  0.8  1.0
  O  O23  1  0.14  0.8  0.8  1.0
  O  O24  1  0.19  0.69  0.87  1.0
  O  O25  1  0.19  0.93  0.87  1.0
  O  O26  1  0.2  0.26  0.8  1.0
  O  O27  1  0.23  0.39  0.77  1.0
  O  O28  1  0.24  0.1  0.77  1.0
  O  O29  1  0.34  0.71  0.69  1.0
  O  O30  1  0.36  0.34  0.54  1.0
  O  O31  1  0.39  0.02  0.95  1.0
  O  O32  1  0.47  0.92  0.98  1.0
  O  O33  1  0.5  0.84  0.43  1.0
  O  O34  1  0.5  0.72  0.54  1.0
  O  O35  1  0.5  0.92  0.54  1.0
  O  O36  1  0.53  0.32  0.94  1.0
  O  O37  1  0.66  0.31  0.84  1.0
  O  O38  1  0.66  0.44  0.84  1.0
  O  O39  1  0.66  0.84  0.87  1.0
  O  O40  1  0.67  0.16  0.84  1.0
  O  O41  1  0.78  0.74  0.85  1.0
  O  O42  1  0.85  0.07  0.07  1.0
  O  O43  1  0.85  0.82  0.07  1.0
  O  O44  1  0.87  0.94  0.18  1.0
  O  O45  1  0.94  0.07  0.98  1.0

Ba Ba Na Na Na Na Ti Ti Ti Ti Si Si Si Si Si Si Si Si 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
Ba Ba Na Na Na Na Ti Ti Ti Ti Si Si Si Si Si Si Si Si 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 0 19 o o o 0 25 o o o 1 8 o o o 1 6 o o o 1 7 o o o 2 37 o o o 2 28 - - o 2 30 o - o 3 32 o - o 4 12 o o o 5 29 o - o 5 33 o - o 5 36 o o o 5 40 o o o 6 34 o o o 6 8 o o o 6 7 o o o 7 8 o o o 7 9 o o o 10 17 o + o 10 13 o o o 11 12 o - o 11 16 o o o 11 20 o o o 12 16 o + o 12 20 o + o 13 17 o + o 13 42 o o o 14 38 + o o 15 18 o o o 15 22 o o o 17 42 o - o 18 21 o - o 18 38 o - o 19 25 o o o 21 33 o o o 22 23 o - o 23 31 o + o 24 44 o o o 26 32 o - o 26 35 o o o 27 31 o o - 28 37 + + o 28 32 o o o 29 33 o o o 29 36 o + o 32 35 o + o 33 40 o + o 34 44 o o o 35 41 o o o 35 42 o - - 36 41 o o o 39 45 o o o 41 42 o - - 43 44 o o o 
Na2BaTi2(Si2O7)2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 150 degrees geometry to one O(11), one O(13), and one O(20) atom. The Na(1)-O(11) bond length is 1.15 Å. The Na(1)-O(13) bond length is 0.64 Å. The Na(1)-O(20) bond length is 0.51 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one O(11), one O(15), one O(18), and one O(7) atom. The Na(2)-O(11) bond length is 1.89 Å. The Na(2)-O(15) bond length is 1.40 Å. The Na(2)-O(18) bond length is 1.93 Å. The Na(2)-O(7) bond length is 2.83 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one Si(3), one O(16), one O(27), one O(4), one O(7), and one O(9) atom. The Na(3)-Si(3) bond length is 1.68 Å. The Na(3)-O(16) bond length is 2.37 Å. The Na(3)-O(27) bond length is 2.21 Å. The Na(3)-O(4) bond length is 2.27 Å. The Na(3)-O(7) bond length is 2.43 Å. The Na(3)-O(9) bond length is 2.59 Å. In the fourth Na site, Na(4) is bonded in a distorted bent 150 degrees geometry to one O(12), one O(16), one O(19), and one O(23) atom. The Na(4)-O(12) bond length is 0.47 Å. The Na(4)-O(16) bond length is 1.42 Å. The Na(4)-O(19) bond length is 1.07 Å. The Na(4)-O(23) bond length is 0.61 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one O(2) and one O(8) atom. The Ba(1)-O(2) bond length is 0.50 Å. The Ba(1)-O(8) bond length is 1.08 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ti(2), one Ti(3), and one Ti(4) atom. The Ba(2)-Ti(2) bond length is 1.19 Å. The Ba(2)-Ti(3) bond length is 0.57 Å. The Ba(2)-Ti(4) bond length is 1.77 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one O(17) atom. The Ti(1)-O(17) bond length is 2.65 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ba(2) and one Ti(4) atom. The Ti(2)-Ti(4) bond length is 1.32 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Ba(2) and one O(17) atom. The Ti(3)-O(17) bond length is 2.62 Å. In the fourth Ti site, Ti(4) is bonded in a 4-coordinate geometry to one Ba(2), one Ti(2), one O(23), and one O(8) atom. The Ti(4)-O(23) bond length is 2.88 Å. The Ti(4)-O(8) bond length is 2.35 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Si(2), one Si(4), and one Si(8) atom. The Si(1)-Si(2) bond length is 1.56 Å. The Si(1)-Si(4) bond length is 1.17 Å. The Si(1)-Si(8) bond length is 0.96 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Si(1), one Si(3), one Si(7), and one O(3) atom. The Si(2)-Si(3) bond length is 1.34 Å. The Si(2)-Si(7) bond length is 1.17 Å. The Si(2)-O(3) bond length is 1.74 Å. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one Na(3), one Si(2), one Si(7), and one O(3) atom. The Si(3)-Si(7) bond length is 0.96 Å. The Si(3)-O(3) bond length is 1.57 Å. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Si(1), one Si(7), one Si(8), and one O(25) atom. The Si(4)-Si(7) bond length is 1.56 Å. The Si(4)-Si(8) bond length is 1.31 Å. The Si(4)-O(25) bond length is 2.04 Å. In the fifth Si site, Si(5) is bonded in a 2-coordinate geometry to one O(1), one O(21), and one O(6) atom. The Si(5)-O(1) bond length is 2.21 Å. The Si(5)-O(21) bond length is 1.56 Å. The Si(5)-O(6) bond length is 2.15 Å. In the sixth Si site, Si(6) is bonded in a bent 150 degrees geometry to one O(1) and one O(5) atom. The Si(6)-O(1) bond length is 1.89 Å. The Si(6)-O(5) bond length is 1.75 Å. In the seventh Si site, Si(7) is bonded in a 3-coordinate geometry to one Si(2), one Si(3), and one Si(4) atom. In the eighth Si site, Si(8) is bonded in a 1-coordinate geometry to one Si(1), one Si(4), and one O(25) atom. The Si(8)-O(25) bond length is 1.61 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Si(5), one Si(6), one O(21), and one O(4) atom. The O(1)-O(21) bond length is 1.62 Å. The O(1)-O(4) bond length is 1.17 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one O(22) atom. The O(2)-O(22) bond length is 1.58 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Si(2) and one Si(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one O(1), and one O(16) atom. The O(4)-O(16) bond length is 1.53 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Si(6) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Si(5) and one O(14) atom. The O(6)-O(14) bond length is 1.25 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one O(26), and one O(27) atom. The O(7)-O(26) bond length is 1.63 Å. The O(7)-O(27) bond length is 1.34 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ba(1) and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(3), one O(15), and one O(18) atom. The O(9)-O(15) bond length is 1.23 Å. The O(9)-O(18) bond length is 1.12 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one O(14) atom. The O(10)-O(14) bond length is 0.91 Å. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one O(15), and one O(20) atom. The O(11)-O(15) bond length is 1.54 Å. The O(11)-O(20) bond length is 1.01 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Na(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Na(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one O(10) and one O(6) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Na(2), one O(11), one O(18), and one O(9) atom. The O(15)-O(18) bond length is 1.37 Å. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Na(3), one Na(4), and one O(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one O(27) atom. The O(17)-O(27) bond length is 1.38 Å. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Na(2), one O(15), one O(24), one O(25), and one O(9) atom. The O(18)-O(24) bond length is 1.43 Å. The O(18)-O(25) bond length is 1.80 Å. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Na(4) and one O(24) atom. The O(19)-O(24) bond length is 1.28 Å. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Na(1) and one O(11) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one Si(5) and one O(1) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(28) atom. The O(22)-O(28) bond length is 0.88 Å. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one Na(4) and one Ti(4) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one O(18) and one O(19) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Si(4), one Si(8), and one O(18) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one O(27) and one O(7) atom. The O(26)-O(27) bond length is 1.11 Å. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(3), one O(17), one O(26), and one O(7) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one O(22) atom.