The compound described by Ba4CaCr4Cu2F28 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(10), one F(12), one F(20), one F(23), one F(26), one F(3), one F(5), one F(7), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(11), one F(15), one F(17), one F(18), one F(19), one F(22), one F(27), one F(9), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(10), one F(13), one F(14), one F(15), one F(19), one F(23), one F(24), one F(28), and two equivalent F(16) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(20), one F(21), one F(25), one F(26), one F(4), one F(6), and two equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to one F(12), one F(20), one F(21), one F(26), one F(3), one F(4), one F(6), and one F(7) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(10), one F(13), one F(16), one F(19), one F(27), and one F(5) atom to form CrF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second Cr site, Cr(2) is bonded to one F(11), one F(17), one F(2), one F(26), one F(4), and one F(7) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the third Cr site, Cr(3) is bonded to one F(20), one F(23), one F(24), one F(3), one F(6), and one F(8) atom to form CrF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth Cr site, Cr(4) is bonded to one F(1), one F(14), one F(15), one F(18), one F(25), and one F(9) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(11), one F(17), one F(18), one F(21), one F(22), and one F(25) atom to form distorted CuF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second Cu site, Cu(2) is bonded to one F(10), one F(12), one F(23), one F(24), one F(28), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with two equivalent Cr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Cr(4) atom. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Ba(4) and one Cr(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Cr(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(4), one Ca(1), and one Cr(2) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Ba(4), one Ca(1), and one Cr(3) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Cr(2) atom. In the eighth F site, F(8) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Cr(3) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(2) and one Cr(4) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Cr(1), and one Cu(2) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Cr(2), and one Cu(1) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(2) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(3) and one Cr(1) atom. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one Ba(3) and one Cr(4) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Cr(4) atom. In the sixteenth F site, F(16) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one Cr(1) atom. In the seventeenth F site, F(17) is bonded in a 2-coordinate geometry to one Ba(2), one Cr(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Cr(4), and one Cu(1) atom. In the nineteenth F site, F(19) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Cr(1) atom. In the twentieth F site, F(20) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Cr(3) atom. In the twenty-first F site, F(21) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Cu(1) atom. In the twenty-second F site, F(22) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one Cu(1) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Cr(3), and one Cu(2) atom. In the twenty-fourth F site, F(24) is bonded in a 2-coordinate geometry to one Ba(3), one Cr(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a 2-coordinate geometry to one Ba(4), one Cr(4), and one Cu(1) atom. In the twenty-sixth F site, F(26) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Cr(2) atom. In the twenty-seventh F site, F(27) is bonded in a single-bond geometry to one Ba(2) and one Cr(1) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4CaCr4Cu2F28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   7.578
_cell_length_c   15.033
_cell_angle_alpha   91.275
_cell_angle_beta   90.026
_cell_angle_gamma   110.893
_symmetry_Int_Tables_number   1
_cell_volume   574.980
_cell_formula_units_Z   1
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  0.117  0.374  0.622  1.0
  Ba  Ba1  1  0.257  0.362  0.126  1.0
  Ba  Ba2  1  0.894  0.636  0.373  1.0
  Ba  Ba3  1  0.743  0.627  0.878  1.0
  Ca  Ca4  1  0.424  0.002  0.749  1.0
  Cr  Cr5  1  0.141  0.239  0.372  1.0
  Cr  Cr6  1  0.101  0.244  0.874  1.0
  Cr  Cr7  1  0.854  0.756  0.625  1.0
  Cr  Cr8  1  0.899  0.759  0.128  1.0
  Cu  Cu9  1  0.501  0.003  0.001  1.0
  Cu  Cu10  1  0.501  0.999  0.498  1.0
  F  F11  1  0.843  0.505  0.096  1.0
  F  F12  1  0.159  0.506  0.899  1.0
  F  F13  1  0.085  0.013  0.653  1.0
  F  F14  1  0.071  0.986  0.845  1.0
  F  F15  1  0.296  0.170  0.478  1.0
  F  F16  1  0.585  0.765  0.709  1.0
  F  F17  1  0.826  0.235  0.789  1.0
  F  F18  1  0.646  0.495  0.600  1.0
  F  F19  1  0.936  0.001  0.151  1.0
  F  F20  1  0.887  0.276  0.452  1.0
  F  F21  1  0.404  0.281  0.953  1.0
  F  F22  1  0.619  0.110  0.612  1.0
  F  F23  1  0.928  0.996  0.351  1.0
  F  F24  1  0.152  0.750  0.205  1.0
  F  F25  1  0.644  0.665  0.219  1.0
  F  F26  1  0.341  0.492  0.404  1.0
  F  F27  1  0.878  0.174  0.980  1.0
  F  F28  1  0.610  0.724  0.047  1.0
  F  F29  1  0.984  0.334  0.280  1.0
  F  F30  1  0.030  0.678  0.723  1.0
  F  F31  1  0.507  0.893  0.886  1.0
  F  F32  1  0.498  0.117  0.110  1.0
  F  F33  1  0.118  0.715  0.547  1.0
  F  F34  1  0.703  0.827  0.519  1.0
  F  F35  1  0.124  0.828  0.022  1.0
  F  F36  1  0.359  0.320  0.777  1.0
  F  F37  1  0.401  0.243  0.296  1.0
  F  F38  1  0.375  0.882  0.390  1.0
[/CIF]
.
The compound described by Ba4CaCr4Cu2F28 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(10), one F(12), one F(20), one F(23), one F(26), one F(3), one F(5), one F(7), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(11), one F(15), one F(17), one F(18), one F(19), one F(22), one F(27), one F(9), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(10), one F(13), one F(14), one F(15), one F(19), one F(23), one F(24), one F(28), and two equivalent F(16) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(20), one F(21), one F(25), one F(26), one F(4), one F(6), and two equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to one F(12), one F(20), one F(21), one F(26), one F(3), one F(4), one F(6), and one F(7) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one F(10), one F(13), one F(16), one F(19), one F(27), and one F(5) atom to form CrF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second Cr site, Cr(2) is bonded to one F(11), one F(17), one F(2), one F(26), one F(4), and one F(7) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the third Cr site, Cr(3) is bonded to one F(20), one F(23), one F(24), one F(3), one F(6), and one F(8) atom to form CrF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth Cr site, Cr(4) is bonded to one F(1), one F(14), one F(15), one F(18), one F(25), and one F(9) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(11), one F(17), one F(18), one F(21), one F(22), and one F(25) atom to form distorted CuF6 octahedra that share corners with two equivalent Cr(2)F6 octahedra and corners with two equivalent Cr(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second Cu site, Cu(2) is bonded to one F(10), one F(12), one F(23), one F(24), one F(28), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with two equivalent Cr(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Cr(4) atom. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Ba(4) and one Cr(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Cr(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(4), one Ca(1), and one Cr(2) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Ba(4), one Ca(1), and one Cr(3) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Cr(2) atom. In the eighth F site, F(8) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Cr(3) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(2) and one Cr(4) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Cr(1), and one Cu(2) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Cr(2), and one Cu(1) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(2) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Ba(3) and one Cr(1) atom. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one Ba(3) and one Cr(4) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Cr(4) atom. In the sixteenth F site, F(16) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one Cr(1) atom. In the seventeenth F site, F(17) is bonded in a 2-coordinate geometry to one Ba(2), one Cr(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Cr(4), and one Cu(1) atom. In the nineteenth F site, F(19) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Cr(1) atom. In the twentieth F site, F(20) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Cr(3) atom. In the twenty-first F site, F(21) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Cu(1) atom. In the twenty-second F site, F(22) is bonded in a distorted bent 120 degrees geometry to one Ba(2) and one Cu(1) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Cr(3), and one Cu(2) atom. In the twenty-fourth F site, F(24) is bonded in a 2-coordinate geometry to one Ba(3), one Cr(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a 2-coordinate geometry to one Ba(4), one Cr(4), and one Cu(1) atom. In the twenty-sixth F site, F(26) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Cr(2) atom. In the twenty-seventh F site, F(27) is bonded in a single-bond geometry to one Ba(2) and one Cr(1) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Ba(3) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4CaCr4Cu2F28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   7.578
_cell_length_c   15.033
_cell_angle_alpha   91.275
_cell_angle_beta   90.026
_cell_angle_gamma   110.893
_symmetry_Int_Tables_number   1
_cell_volume   574.980
_cell_formula_units_Z   1
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  0.117  0.374  0.622  1.0
  Ba  Ba1  1  0.257  0.362  0.126  1.0
  Ba  Ba2  1  0.894  0.636  0.373  1.0
  Ba  Ba3  1  0.743  0.627  0.878  1.0
  Ca  Ca4  1  0.424  0.002  0.749  1.0
  Cr  Cr5  1  0.141  0.239  0.372  1.0
  Cr  Cr6  1  0.101  0.244  0.874  1.0
  Cr  Cr7  1  0.854  0.756  0.625  1.0
  Cr  Cr8  1  0.899  0.759  0.128  1.0
  Cu  Cu9  1  0.501  0.003  0.001  1.0
  Cu  Cu10  1  0.501  0.999  0.498  1.0
  F  F11  1  0.843  0.505  0.096  1.0
  F  F12  1  0.159  0.506  0.899  1.0
  F  F13  1  0.085  0.013  0.653  1.0
  F  F14  1  0.071  0.986  0.845  1.0
  F  F15  1  0.296  0.170  0.478  1.0
  F  F16  1  0.585  0.765  0.709  1.0
  F  F17  1  0.826  0.235  0.789  1.0
  F  F18  1  0.646  0.495  0.600  1.0
  F  F19  1  0.936  0.001  0.151  1.0
  F  F20  1  0.887  0.276  0.452  1.0
  F  F21  1  0.404  0.281  0.953  1.0
  F  F22  1  0.619  0.110  0.612  1.0
  F  F23  1  0.928  0.996  0.351  1.0
  F  F24  1  0.152  0.750  0.205  1.0
  F  F25  1  0.644  0.665  0.219  1.0
  F  F26  1  0.341  0.492  0.404  1.0
  F  F27  1  0.878  0.174  0.980  1.0
  F  F28  1  0.610  0.724  0.047  1.0
  F  F29  1  0.984  0.334  0.280  1.0
  F  F30  1  0.030  0.678  0.723  1.0
  F  F31  1  0.507  0.893  0.886  1.0
  F  F32  1  0.498  0.117  0.110  1.0
  F  F33  1  0.118  0.715  0.547  1.0
  F  F34  1  0.703  0.827  0.519  1.0
  F  F35  1  0.124  0.828  0.022  1.0
  F  F36  1  0.359  0.320  0.777  1.0
  F  F37  1  0.401  0.243  0.296  1.0
  F  F38  1  0.375  0.882  0.390  1.0
[/CIF]
.