The structure described by Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(14) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), one Br(3), and one Br(5) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one Br(5), and one Br(6) atom. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(9), one Br(2), one Br(4), and one Br(6) atom. In the sixth Ba site, Ba(6) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one Br(1), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one Br(3), one Br(5), and one Br(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a trigonal non-coplanar geometry to one O(12), one O(7), and one O(9) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(6), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(5), one P(3), and one O(13) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(5), one P(4), and one O(14) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(11) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(12) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ba(6) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Ba(5) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to one Ba(2) and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 1-coordinate geometry to one Ba(5), one Ba(6), and one Cu(1) atom. In the fifth Br site, Br(5) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba3CuP2Br3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   10.425
_cell_length_c   10.545
_cell_angle_alpha   118.298
_cell_angle_beta   90.372
_cell_angle_gamma   90.568
_symmetry_Int_Tables_number   1
_cell_volume   687.374
_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  0.755  0.604  0.932  1.0
  Ba  Ba1  1  0.758  0.063  0.673  1.0
  Ba  Ba2  1  0.252  0.644  0.610  1.0
  Ba  Ba3  1  0.737  0.333  0.392  1.0
  Ba  Ba4  1  0.258  0.984  0.376  1.0
  Ba  Ba5  1  0.236  0.370  0.012  1.0
  Cu  Cu6  1  0.250  0.001  0.004  1.0
  Cu  Cu7  1  0.747  0.993  0.990  1.0
  P  P8  1  0.027  0.317  0.643  1.0
  P  P9  1  0.471  0.334  0.674  1.0
  P  P10  1  0.911  0.692  0.373  1.0
  P  P11  1  0.592  0.690  0.366  1.0
  Br  Br12  1  0.254  0.018  0.784  1.0
  Br  Br13  1  0.246  0.762  0.978  1.0
  Br  Br14  1  0.748  0.793  0.755  1.0
  Br  Br15  1  0.251  0.216  0.233  1.0
  Br  Br16  1  0.740  0.236  0.029  1.0
  Br  Br17  1  0.740  0.966  0.200  1.0
  O  O18  1  0.961  0.340  0.792  1.0
  O  O19  1  0.244  0.276  0.628  1.0
  O  O20  1  0.552  0.190  0.550  1.0
  O  O21  1  0.945  0.178  0.516  1.0
  O  O22  1  0.495  0.459  0.631  1.0
  O  O23  1  0.996  0.454  0.626  1.0
  O  O24  1  0.525  0.562  0.387  1.0
  O  O25  1  0.972  0.563  0.391  1.0
  O  O26  1  0.524  0.840  0.475  1.0
  O  O27  1  0.979  0.843  0.486  1.0
  O  O28  1  0.000  0.694  0.232  1.0
  O  O29  1  0.509  0.685  0.220  1.0
  O  O30  1  0.973  0.554  0.100  1.0
  O  O31  1  0.525  0.542  0.089  1.0
[/CIF]
.
The structure described by Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(14) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), one Br(3), and one Br(5) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one Br(5), and one Br(6) atom. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(9), one Br(2), one Br(4), and one Br(6) atom. In the sixth Ba site, Ba(6) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one Br(1), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one Br(3), one Br(5), and one Br(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a trigonal non-coplanar geometry to one O(12), one O(7), and one O(9) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(6), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one P(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(5), one P(3), and one O(13) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(5), one P(4), and one O(14) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(11) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(6), and one O(12) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ba(6) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Ba(5) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to one Ba(2) and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 1-coordinate geometry to one Ba(5), one Ba(6), and one Cu(1) atom. In the fifth Br site, Br(5) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba3CuP2Br3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   10.425
_cell_length_c   10.545
_cell_angle_alpha   118.298
_cell_angle_beta   90.372
_cell_angle_gamma   90.568
_symmetry_Int_Tables_number   1
_cell_volume   687.374
_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  0.755  0.604  0.932  1.0
  Ba  Ba1  1  0.758  0.063  0.673  1.0
  Ba  Ba2  1  0.252  0.644  0.610  1.0
  Ba  Ba3  1  0.737  0.333  0.392  1.0
  Ba  Ba4  1  0.258  0.984  0.376  1.0
  Ba  Ba5  1  0.236  0.370  0.012  1.0
  Cu  Cu6  1  0.250  0.001  0.004  1.0
  Cu  Cu7  1  0.747  0.993  0.990  1.0
  P  P8  1  0.027  0.317  0.643  1.0
  P  P9  1  0.471  0.334  0.674  1.0
  P  P10  1  0.911  0.692  0.373  1.0
  P  P11  1  0.592  0.690  0.366  1.0
  Br  Br12  1  0.254  0.018  0.784  1.0
  Br  Br13  1  0.246  0.762  0.978  1.0
  Br  Br14  1  0.748  0.793  0.755  1.0
  Br  Br15  1  0.251  0.216  0.233  1.0
  Br  Br16  1  0.740  0.236  0.029  1.0
  Br  Br17  1  0.740  0.966  0.200  1.0
  O  O18  1  0.961  0.340  0.792  1.0
  O  O19  1  0.244  0.276  0.628  1.0
  O  O20  1  0.552  0.190  0.550  1.0
  O  O21  1  0.945  0.178  0.516  1.0
  O  O22  1  0.495  0.459  0.631  1.0
  O  O23  1  0.996  0.454  0.626  1.0
  O  O24  1  0.525  0.562  0.387  1.0
  O  O25  1  0.972  0.563  0.391  1.0
  O  O26  1  0.524  0.840  0.475  1.0
  O  O27  1  0.979  0.843  0.486  1.0
  O  O28  1  0.000  0.694  0.232  1.0
  O  O29  1  0.509  0.685  0.220  1.0
  O  O30  1  0.973  0.554  0.100  1.0
  O  O31  1  0.525  0.542  0.089  1.0
[/CIF]
.