The material 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(13), one O(14), and one Br(3) atom. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Cu(2), one O(3), one O(4), one O(9), and one Br(3) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), one O(9), and one Br(2) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one O(3), one O(8), and one Br(5) atom. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one Cu(1), one O(10), one O(11), one O(3), one Br(1), and one Br(4) atom. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(5), one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), 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 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a distorted L-shaped 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 single-bond geometry to one Ba(6) and one P(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Ba(6) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate 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 water-like geometry to one Ba(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(4) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(5) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 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 single-bond geometry to one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Ba(1) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(6) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Ba(5) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 3-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 distorted bent 120 degrees geometry to one Ba(4) and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CuP2Br3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.545
_cell_length_b   10.425
_cell_length_c   7.102
_cell_angle_alpha   90.568
_cell_angle_beta   90.372
_cell_angle_gamma   118.298
_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  0.396  0.245  0.068  1.0
  Ba  Ba1  1  0.937  0.242  0.327  1.0
  Ba  Ba2  1  0.356  0.748  0.390  1.0
  Ba  Ba3  1  0.667  0.263  0.608  1.0
  Ba  Ba4  1  0.016  0.742  0.624  1.0
  Ba  Ba5  1  0.630  0.764  0.988  1.0
  Cu  Cu6  1  0.999  0.750  0.996  1.0
  Cu  Cu7  1  0.007  0.253  0.010  1.0
  P  P8  1  0.683  0.973  0.357  1.0
  P  P9  1  0.666  0.529  0.326  1.0
  P  P10  1  0.308  0.089  0.627  1.0
  P  P11  1  0.310  0.408  0.634  1.0
  Br  Br12  1  0.982  0.746  0.216  1.0
  Br  Br13  1  0.238  0.754  0.022  1.0
  Br  Br14  1  0.207  0.252  0.245  1.0
  Br  Br15  1  0.784  0.749  0.767  1.0
  Br  Br16  1  0.764  0.260  0.971  1.0
  Br  Br17  1  0.034  0.260  0.800  1.0
  O  O18  1  0.660  0.039  0.208  1.0
  O  O19  1  0.724  0.756  0.372  1.0
  O  O20  1  0.810  0.448  0.450  1.0
  O  O21  1  0.822  0.055  0.484  1.0
  O  O22  1  0.541  0.505  0.369  1.0
  O  O23  1  0.546  0.004  0.374  1.0
  O  O24  1  0.438  0.475  0.613  1.0
  O  O25  1  0.437  0.028  0.609  1.0
  O  O26  1  0.160  0.476  0.525  1.0
  O  O27  1  0.157  0.021  0.514  1.0
  O  O28  1  0.306  1.000  0.768  1.0
  O  O29  1  0.315  0.491  0.780  1.0
  O  O30  1  0.446  0.027  0.900  1.0
  O  O31  1  0.458  0.475  0.911  1.0
[/CIF]
.
The material 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(13), one O(14), and one Br(3) atom. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Cu(2), one O(3), one O(4), one O(9), and one Br(3) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(6), one O(8), one O(9), and one Br(2) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one O(3), one O(8), and one Br(5) atom. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one Cu(1), one O(10), one O(11), one O(3), one Br(1), and one Br(4) atom. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), and one Br(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(5), one Br(1), one Br(2), and one Br(4) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), 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 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one O(2), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(8) atom. In the fourth P site, P(4) is bonded in a distorted L-shaped 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 single-bond geometry to one Ba(6) and one P(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Ba(6) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate 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 water-like geometry to one Ba(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(4) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ba(3), one Ba(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(5) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 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 single-bond geometry to one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Ba(1) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(6) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Ba(5) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Cu(2) atom. In the fourth Br site, Br(4) is bonded in a 3-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 distorted bent 120 degrees geometry to one Ba(4) and one Cu(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CuP2Br3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.545
_cell_length_b   10.425
_cell_length_c   7.102
_cell_angle_alpha   90.568
_cell_angle_beta   90.372
_cell_angle_gamma   118.298
_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  0.396  0.245  0.068  1.0
  Ba  Ba1  1  0.937  0.242  0.327  1.0
  Ba  Ba2  1  0.356  0.748  0.390  1.0
  Ba  Ba3  1  0.667  0.263  0.608  1.0
  Ba  Ba4  1  0.016  0.742  0.624  1.0
  Ba  Ba5  1  0.630  0.764  0.988  1.0
  Cu  Cu6  1  0.999  0.750  0.996  1.0
  Cu  Cu7  1  0.007  0.253  0.010  1.0
  P  P8  1  0.683  0.973  0.357  1.0
  P  P9  1  0.666  0.529  0.326  1.0
  P  P10  1  0.308  0.089  0.627  1.0
  P  P11  1  0.310  0.408  0.634  1.0
  Br  Br12  1  0.982  0.746  0.216  1.0
  Br  Br13  1  0.238  0.754  0.022  1.0
  Br  Br14  1  0.207  0.252  0.245  1.0
  Br  Br15  1  0.784  0.749  0.767  1.0
  Br  Br16  1  0.764  0.260  0.971  1.0
  Br  Br17  1  0.034  0.260  0.800  1.0
  O  O18  1  0.660  0.039  0.208  1.0
  O  O19  1  0.724  0.756  0.372  1.0
  O  O20  1  0.810  0.448  0.450  1.0
  O  O21  1  0.822  0.055  0.484  1.0
  O  O22  1  0.541  0.505  0.369  1.0
  O  O23  1  0.546  0.004  0.374  1.0
  O  O24  1  0.438  0.475  0.613  1.0
  O  O25  1  0.437  0.028  0.609  1.0
  O  O26  1  0.160  0.476  0.525  1.0
  O  O27  1  0.157  0.021  0.514  1.0
  O  O28  1  0.306  1.000  0.768  1.0
  O  O29  1  0.315  0.491  0.780  1.0
  O  O30  1  0.446  0.027  0.900  1.0
  O  O31  1  0.458  0.475  0.911  1.0
[/CIF]
.