data_NaLu(ReO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.33
_cell_length_b   12.33
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLu(ReO5)4
_chemical_formula_sum   'Na2 Lu2 Re8 O40'
_cell_volume   900.54
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.16  0.16  0.96  1.0
  Lu  Lu2  1  0.0  0.16  0.48  1.0
  Lu  Lu3  1  0.16  0.0  0.45  1.0
  Re  Re4  1  0.13  0.92  0.18  1.0
  Re  Re5  1  0.2  0.4  0.18  1.0
  Re  Re6  1  0.4  0.13  0.75  1.0
  Re  Re7  1  0.29  0.57  0.14  1.0
  Re  Re8  1  0.92  0.2  0.75  1.0
  Re  Re9  1  0.04  0.76  0.14  1.0
  Re  Re10  1  0.57  0.04  0.79  1.0
  Re  Re11  1  0.76  0.29  0.79  1.0
  O  O12  1  0.31  0.81  0.19  1.0
  O  O13  1  0.01  0.51  0.19  1.0
  O  O14  1  0.51  0.31  0.74  1.0
  O  O15  1  0.48  0.67  0.16  1.0
  O  O16  1  0.81  0.01  0.74  1.0
  O  O17  1  0.85  0.65  0.16  1.0
  O  O18  1  0.67  0.85  0.77  1.0
  O  O19  1  0.65  0.48  0.77  1.0
  O  O20  1  0.43  0.88  0.0  1.0
  O  O21  1  0.9  0.44  0.0  1.0
  O  O22  1  0.44  0.43  0.92  1.0
  O  O23  1  0.59  0.28  0.97  1.0
  O  O24  1  0.88  0.9  0.92  1.0
  O  O25  1  0.73  0.05  0.97  1.0
  O  O26  1  0.28  0.73  0.96  1.0
  O  O27  1  0.05  0.59  0.96  1.0
  O  O28  1  0.66  0.53  0.15  1.0
  O  O29  1  0.66  0.79  0.15  1.0
  O  O30  1  0.79  0.66  0.78  1.0
  O  O31  1  0.83  0.63  0.12  1.0
  O  O32  1  0.53  0.66  0.78  1.0
  O  O33  1  0.5  0.7  0.12  1.0
  O  O34  1  0.63  0.5  0.81  1.0
  O  O35  1  0.7  0.83  0.81  1.0
  O  O36  1  0.57  0.57  0.91  1.0
  O  O37  1  0.76  0.75  0.91  1.0
  O  O38  1  0.75  0.57  0.02  1.0
  O  O39  1  0.73  0.92  0.87  1.0
  O  O40  1  0.57  0.76  0.02  1.0
  O  O41  1  0.59  0.41  0.87  1.0
  O  O42  1  0.92  0.59  0.06  1.0
  O  O43  1  0.41  0.73  0.06  1.0
  O  O44  1  0.9  0.78  0.03  1.0
  O  O45  1  0.42  0.55  0.03  1.0
  O  O46  1  0.55  0.9  0.9  1.0
  O  O47  1  0.06  0.71  0.99  1.0
  O  O48  1  0.78  0.42  0.9  1.0
  O  O49  1  0.26  0.61  0.99  1.0
  O  O50  1  0.71  0.26  0.94  1.0
  O  O51  1  0.61  0.06  0.94  1.0

data_NaLu(ReO5)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   12.33
_cell_length_c   12.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLu(ReO5)4
_chemical_formula_sum   'Na2 Lu2 Re8 O40'
_cell_volume   900.54
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.96  0.16  0.16  1.0
  Lu  Lu2  1  0.45  0.16  0.0  1.0
  Lu  Lu3  1  0.48  0.0  0.16  1.0
  Re  Re4  1  0.14  0.04  0.76  1.0
  Re  Re5  1  0.14  0.29  0.57  1.0
  Re  Re6  1  0.18  0.13  0.92  1.0
  Re  Re7  1  0.18  0.2  0.4  1.0
  Re  Re8  1  0.75  0.4  0.13  1.0
  Re  Re9  1  0.75  0.92  0.2  1.0
  Re  Re10  1  0.79  0.57  0.04  1.0
  Re  Re11  1  0.79  0.76  0.29  1.0
  O  O12  1  0.0  0.43  0.88  1.0
  O  O13  1  0.0  0.9  0.44  1.0
  O  O14  1  0.02  0.57  0.76  1.0
  O  O15  1  0.02  0.75  0.57  1.0
  O  O16  1  0.03  0.42  0.55  1.0
  O  O17  1  0.03  0.9  0.78  1.0
  O  O18  1  0.06  0.41  0.73  1.0
  O  O19  1  0.06  0.92  0.59  1.0
  O  O20  1  0.12  0.5  0.7  1.0
  O  O21  1  0.12  0.83  0.63  1.0
  O  O22  1  0.15  0.66  0.79  1.0
  O  O23  1  0.15  0.66  0.53  1.0
  O  O24  1  0.16  0.48  0.67  1.0
  O  O25  1  0.16  0.85  0.65  1.0
  O  O26  1  0.19  0.01  0.51  1.0
  O  O27  1  0.19  0.31  0.81  1.0
  O  O28  1  0.74  0.51  0.31  1.0
  O  O29  1  0.74  0.81  0.01  1.0
  O  O30  1  0.77  0.65  0.48  1.0
  O  O31  1  0.77  0.67  0.85  1.0
  O  O32  1  0.78  0.53  0.66  1.0
  O  O33  1  0.78  0.79  0.66  1.0
  O  O34  1  0.81  0.63  0.5  1.0
  O  O35  1  0.81  0.7  0.83  1.0
  O  O36  1  0.87  0.59  0.41  1.0
  O  O37  1  0.87  0.73  0.92  1.0
  O  O38  1  0.9  0.55  0.9  1.0
  O  O39  1  0.9  0.78  0.42  1.0
  O  O40  1  0.91  0.57  0.57  1.0
  O  O41  1  0.91  0.76  0.75  1.0
  O  O42  1  0.92  0.44  0.43  1.0
  O  O43  1  0.92  0.88  0.9  1.0
  O  O44  1  0.94  0.61  0.06  1.0
  O  O45  1  0.94  0.71  0.26  1.0
  O  O46  1  0.96  0.05  0.59  1.0
  O  O47  1  0.96  0.28  0.73  1.0
  O  O48  1  0.97  0.59  0.28  1.0
  O  O49  1  0.97  0.73  0.05  1.0
  O  O50  1  0.99  0.06  0.71  1.0
  O  O51  1  0.99  0.26  0.61  1.0

Na Na Lu Lu Re Re Re Re Re Re Re Re 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 O O O O
NaLu(ReO5)4 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted water-like geometry to one Na(2), one Re(1), one Re(5), one O(13), and one O(5) atom. The Na(1)-Na(2) bond length is 2.84 Å. The Na(1)-Re(1) bond length is 2.10 Å. The Na(1)-Re(5) bond length is 3.02 Å. The Na(1)-O(13) bond length is 1.97 Å. The Na(1)-O(5) bond length is 2.78 Å. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one Na(1), two equivalent Lu(1), two equivalent Lu(2), one Re(1), one Re(2), one Re(3), and one Re(5) atom. There is one shorter (3.49 Å) and one longer (3.67 Å) Na(2)-Lu(1) bond length. There is one shorter (3.49 Å) and one longer (3.67 Å) Na(2)-Lu(2) bond length. The Na(2)-Re(1) bond length is 3.26 Å. The Na(2)-Re(2) bond length is 3.26 Å. The Na(2)-Re(3) bond length is 3.26 Å. The Na(2)-Re(5) bond length is 3.26 Å. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a single-bond geometry to two equivalent Na(2) and one Re(5) atom. The Lu(1)-Re(5) bond length is 1.93 Å. In the second Lu site, Lu(2) is bonded in a single-bond geometry to two equivalent Na(2), one Re(1), and one Re(3) atom. The Lu(2)-Re(1) bond length is 1.93 Å. The Lu(2)-Re(3) bond length is 3.82 Å. There are eight inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Lu(2), and one O(1) atom. The Re(1)-O(1) bond length is 2.68 Å. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to one Na(2), one Re(4), and one O(2) atom. The Re(2)-Re(4) bond length is 2.29 Å. The Re(2)-O(2) bond length is 2.68 Å. In the third Re site, Re(3) is bonded in a 4-coordinate geometry to one Na(2), one Lu(2), one Re(7), and one O(3) atom. The Re(3)-Re(7) bond length is 2.29 Å. The Re(3)-O(3) bond length is 2.68 Å. In the fourth Re site, Re(4) is bonded in a distorted single-bond geometry to one Re(2), one O(32), one O(34), and one O(38) atom. The Re(4)-O(32) bond length is 2.56 Å. The Re(4)-O(34) bond length is 1.82 Å. The Re(4)-O(38) bond length is 1.08 Å. In the fifth Re site, Re(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Lu(1), one Re(8), and one O(5) atom. The Re(5)-Re(8) bond length is 2.29 Å. The Re(5)-O(5) bond length is 2.68 Å. In the sixth Re site, Re(6) is bonded in a distorted single-bond geometry to one O(31), one O(33), and one O(36) atom. The Re(6)-O(31) bond length is 2.56 Å. The Re(6)-O(33) bond length is 1.82 Å. The Re(6)-O(36) bond length is 1.08 Å. In the seventh Re site, Re(7) is bonded in a distorted single-bond geometry to one Re(3), one O(28), one O(35), and one O(40) atom. The Re(7)-O(28) bond length is 2.56 Å. The Re(7)-O(35) bond length is 1.82 Å. The Re(7)-O(40) bond length is 1.08 Å. In the eighth Re site, Re(8) is bonded in a distorted single-bond geometry to one Re(5), one O(30), one O(37), and one O(39) atom. The Re(8)-O(30) bond length is 2.56 Å. The Re(8)-O(37) bond length is 1.82 Å. The Re(8)-O(39) bond length is 1.08 Å. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Re(1), one O(15), and one O(32) atom. The O(1)-O(15) bond length is 1.77 Å. The O(1)-O(32) bond length is 1.74 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(2), one O(10), one O(16), and one O(31) atom. The O(2)-O(10) bond length is 2.01 Å. The O(2)-O(16) bond length is 1.77 Å. The O(2)-O(31) bond length is 1.74 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Re(3), one O(12), and one O(30) atom. The O(3)-O(12) bond length is 1.77 Å. The O(3)-O(30) bond length is 1.74 Å. In the fourth O site, O(4,8) is bonded in a distorted single-bond geometry to one O(22,23) and one O(32) atom. The O(4,8)-O(22,23) bond length is 0.44 Å. The O(4,8)-O(32) bond length is 1.25 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Re(5), one O(14), and one O(28) atom. The O(5)-O(14) bond length is 1.77 Å. The O(5)-O(28) bond length is 1.74 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one O(20) and one O(31) atom. The O(6)-O(20) bond length is 0.44 Å. The O(6)-O(31) bond length is 1.25 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one O(24) and one O(28) atom. The O(7)-O(24) bond length is 0.44 Å. The O(7)-O(28) bond length is 1.25 Å. In the eighth O site, O(9,11) is bonded in a 2-coordinate geometry to one O(32) and one O(35) atom. The O(9,11)-O(32) bond length is 1.93 Å. The O(9,11)-O(35) bond length is 1.62 Å. In the ninth O site, O(10) is bonded in a 3-coordinate geometry to one O(2), one O(31), and one O(37) atom. The O(10)-O(31) bond length is 1.93 Å. The O(10)-O(37) bond length is 1.62 Å. In the tenth O site, O(12) is bonded in a distorted trigonal planar geometry to one O(3), one O(30), and one O(39) atom. The O(12)-O(30) bond length is 1.71 Å. The O(12)-O(39) bond length is 1.51 Å. In the eleventh O site, O(13) is bonded in a distorted single-bond geometry to one Na(1) and one O(28) atom. The O(13)-O(28) bond length is 1.93 Å. In the twelfth O site, O(14) is bonded in a distorted trigonal planar geometry to one O(28), one O(40), and one O(5) atom. The O(14)-O(28) bond length is 1.71 Å. The O(14)-O(40) bond length is 1.51 Å. In the thirteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one O(1), one O(32), and one O(38) atom. The O(15)-O(32) bond length is 1.71 Å. The O(15)-O(38) bond length is 1.51 Å. In the fourteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one O(2), one O(31), and one O(36) atom. The O(16)-O(31) bond length is 1.71 Å. The O(16)-O(36) bond length is 1.51 Å. In the fifteenth O site, O(17,18,19,21) is bonded in a distorted L-shaped geometry to two equivalent O(25,26,27,29) atoms. There is one shorter (1.43 Å) and one longer (1.93 Å) O(17,18,19,21)-O(25,26,27,29) bond length. In the sixteenth O site, O(20) is bonded in a 3-coordinate geometry to one O(25,26,27,29); one O(31); and one O(6) atom. The O(20)-O(25,26,27,29) bond length is 1.30 Å. The O(20)-O(31) bond length is 1.25 Å. In the seventeenth O site, O(22,23) is bonded in a 3-coordinate geometry to one O(25,26,27,29); one O(32); and one O(4,8) atom. The O(22,23)-O(25,26,27,29) bond length is 1.30 Å. The O(22,23)-O(32) bond length is 1.25 Å. In the eighteenth O site, O(24) is bonded in a 3-coordinate geometry to one O(25,26,27,29); one O(28); and one O(7) atom. The O(24)-O(25,26,27,29) bond length is 1.30 Å. The O(24)-O(28) bond length is 1.25 Å. In the nineteenth O site, O(25,26,27,29) is bonded in a distorted bent 120 degrees geometry to one O(22,23) and two equivalent O(17,18,19,21) atoms. In the twentieth O site, O(28) is bonded in a 6-coordinate geometry to one Re(7), one O(13), one O(14), one O(24), one O(5), and one O(7) atom. In the twenty-first O site, O(30) is bonded in a 6-coordinate geometry to one Re(8); one O(12); one O(22,23); one O(3); one O(4,8); and one O(9,11) atom. The O(30)-O(22,23) bond length is 1.25 Å. The O(30)-O(4,8) bond length is 1.25 Å. The O(30)-O(9,11) bond length is 1.93 Å. In the twenty-second O site, O(31) is bonded in a 6-coordinate geometry to one Re(6), one O(10), one O(16), one O(2), one O(20), and one O(6) atom. In the twenty-third O site, O(32) is bonded in a 6-coordinate geometry to one Re(4); one O(1); one O(15); one O(22,23); one O(4,8); and one O(9,11) atom. In the twenty-fourth O site, O(33) is bonded in a distorted single-bond geometry to one Re(6) atom. In the twenty-fifth O site, O(34) is bonded in a distorted single-bond geometry to one Re(4) and one O(9,11) atom. The O(34)-O(9,11) bond length is 1.62 Å. In the twenty-sixth O site, O(35) is bonded in a distorted single-bond geometry to one Re(7) and one O(9,11) atom. In the twenty-seventh O site, O(36) is bonded in a single-bond geometry to one Re(6) and one O(16) atom. In the twenty-eighth O site, O(37) is bonded in a distorted single-bond geometry to one Re(8) and one O(10) atom. In the twenty-ninth O site, O(38) is bonded in a single-bond geometry to one Re(4) and one O(15) atom. In the thirtieth O site, O(39) is bonded in a single-bond geometry to one Re(8) and one O(12) atom. In the thirty-first O site, O(40) is bonded in a single-bond geometry to one Re(7) and one O(14) atom.