data_RbCoBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.07
_cell_length_b   13.07
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCoBr3
_chemical_formula_sum   'Rb6 Co6 Br18'
_cell_volume   918.65
_cell_formula_units_Z   6
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
  Rb  Rb0  1  0.73  0.0  0.55  1.0
  Rb  Rb1  1  0.34  0.0  0.66  1.0
  Rb  Rb2  1  0.63  0.56  0.55  1.0
  Rb  Rb3  1  0.83  0.76  0.66  1.0
  Rb  Rb4  1  0.17  0.76  0.55  1.0
  Rb  Rb5  1  0.37  0.56  0.66  1.0
  Co  Co6  1  0.0  0.55  0.19  1.0
  Co  Co7  1  0.54  0.77  0.02  1.0
  Co  Co8  1  0.54  0.77  0.91  1.0
  Co  Co9  1  0.0  0.55  0.3  1.0
  Co  Co10  1  0.0  0.0  0.0  1.0
  Co  Co11  1  0.0  0.0  0.1  1.0
  Br  Br12  1  0.51  0.99  0.35  1.0
  Br  Br13  1  0.03  0.33  0.86  1.0
  Br  Br14  1  0.59  0.77  0.35  1.0
  Br  Br15  1  0.97  0.77  0.75  1.0
  Br  Br16  1  0.94  0.55  0.86  1.0
  Br  Br17  1  0.56  0.55  0.46  1.0
  Br  Br18  1  0.51  0.55  0.35  1.0
  Br  Br19  1  0.97  0.33  0.75  1.0
  Br  Br20  1  0.03  0.77  0.86  1.0
  Br  Br21  1  0.56  0.99  0.46  1.0
  Br  Br22  1  0.06  0.55  0.75  1.0
  Br  Br23  1  0.48  0.77  0.46  1.0
  Br  Br24  1  0.05  0.0  0.55  1.0
  Br  Br25  1  0.02  0.0  0.66  1.0
  Br  Br26  1  0.97  0.78  0.55  1.0
  Br  Br27  1  0.49  0.54  0.66  1.0
  Br  Br28  1  0.51  0.54  0.55  1.0
  Br  Br29  1  0.03  0.78  0.66  1.0

data_RbCoBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   13.07
_cell_length_c   13.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCoBr3
_chemical_formula_sum   'Rb6 Co6 Br18'
_cell_volume   918.65
_cell_formula_units_Z   6
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
  Rb  Rb0  1  0.55  0.17  0.76  1.0
  Rb  Rb1  1  0.55  0.63  0.56  1.0
  Rb  Rb2  1  0.55  0.73  0.0  1.0
  Rb  Rb3  1  0.66  0.34  0.0  1.0
  Rb  Rb4  1  0.66  0.37  0.56  1.0
  Rb  Rb5  1  0.66  0.83  0.76  1.0
  Co  Co6  1  0.0  0.0  0.0  1.0
  Co  Co7  1  0.02  0.54  0.77  1.0
  Co  Co8  1  0.1  0.0  0.0  1.0
  Co  Co9  1  0.19  0.0  0.55  1.0
  Co  Co10  1  0.3  0.0  0.55  1.0
  Co  Co11  1  0.91  0.54  0.77  1.0
  Br  Br12  1  0.35  0.51  0.55  1.0
  Br  Br13  1  0.35  0.51  0.99  1.0
  Br  Br14  1  0.35  0.59  0.77  1.0
  Br  Br15  1  0.46  0.48  0.77  1.0
  Br  Br16  1  0.46  0.56  0.99  1.0
  Br  Br17  1  0.46  0.56  0.55  1.0
  Br  Br18  1  0.55  0.05  0.0  1.0
  Br  Br19  1  0.55  0.51  0.54  1.0
  Br  Br20  1  0.55  0.97  0.78  1.0
  Br  Br21  1  0.66  0.02  0.0  1.0
  Br  Br22  1  0.66  0.03  0.78  1.0
  Br  Br23  1  0.66  0.49  0.54  1.0
  Br  Br24  1  0.75  0.06  0.55  1.0
  Br  Br25  1  0.75  0.97  0.77  1.0
  Br  Br26  1  0.75  0.97  0.33  1.0
  Br  Br27  1  0.86  0.03  0.33  1.0
  Br  Br28  1  0.86  0.03  0.77  1.0
  Br  Br29  1  0.86  0.94  0.55  1.0

Rb Rb Rb Rb Rb Rb Co Co Co Co Co Co Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Rb Rb Rb Rb Rb Rb Co Co Co Co Co Co Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 21 o - o 1 4 o - o 1 21 o - o 1 12 o - o 2 17 o o o 3 26 o o o 3 15 o o o 4 22 o o o 4 29 o o o 4 20 o o o 4 26 - o o 5 28 o o o 5 27 o o o 6 9 o o o 7 8 o o - 10 11 o o o 12 21 o o o 13 19 - o o 14 23 o o o 15 29 + o o 15 20 + o o 16 22 + o o 17 28 o o o 17 18 o o o 24 25 o o o 26 29 + o o 27 28 o o o 
RbCoBr3 crystallizes in the triclinic P1 space group. There are six inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 2-coordinate geometry to one Co(3), one Br(10), one Br(14), one Br(3), and one Br(8) atom. The Rb(1)-Co(3) bond length is 3.57 Å. The Rb(1)-Br(10) bond length is 2.21 Å. The Rb(1)-Br(14) bond length is 3.80 Å. The Rb(1)-Br(3) bond length is 2.86 Å. The Rb(1)-Br(8) bond length is 4.04 Å. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to one Rb(5), one Br(1), one Br(10), one Br(13), one Br(18), and one Br(9) atom. The Rb(2)-Rb(5) bond length is 2.88 Å. The Rb(2)-Br(1) bond length is 2.93 Å. The Rb(2)-Br(10) bond length is 3.22 Å. The Rb(2)-Br(13) bond length is 3.80 Å. The Rb(2)-Br(18) bond length is 3.64 Å. The Rb(2)-Br(9) bond length is 3.87 Å. In the third Rb site, Rb(3) is bonded in a single-bond geometry to one Br(6) atom. The Rb(3)-Br(6) bond length is 1.06 Å. In the fourth Rb site, Rb(4) is bonded in a 2-coordinate geometry to one Br(14), one Br(15), and one Br(4) atom. The Rb(4)-Br(14) bond length is 2.86 Å. The Rb(4)-Br(15) bond length is 1.87 Å. The Rb(4)-Br(4) bond length is 1.89 Å. In the fifth Rb site, Rb(5) is bonded in a 1-coordinate geometry to one Rb(2), one Co(4), one Br(11), and one Br(18) atom. The Rb(5)-Co(4) bond length is 3.00 Å. The Rb(5)-Br(11) bond length is 2.71 Å. The Rb(5)-Br(18) bond length is 2.12 Å. In the sixth Rb site, Rb(6) is bonded in a 2-coordinate geometry to one Co(3), one Br(12), one Br(16), and one Br(7) atom. The Rb(6)-Co(3) bond length is 3.00 Å. The Rb(6)-Br(12) bond length is 2.71 Å. The Rb(6)-Br(16) bond length is 1.80 Å. The Rb(6)-Br(7) bond length is 2.66 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Co(4) and one Br(5) atom. The Co(1)-Co(4) bond length is 0.65 Å. The Co(1)-Br(5) bond length is 2.21 Å. In the second Co site, Co(2) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one Br(3) atom. The Co(2)-Co(3) bond length is 0.65 Å. The Co(2)-Br(3) bond length is 2.21 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(6), one Co(2), one Br(12), and one Br(16) atom. The Co(3)-Br(12) bond length is 2.92 Å. The Co(3)-Br(16) bond length is 3.22 Å. In the fourth Co site, Co(4) is bonded in a distorted trigonal planar geometry to one Rb(5), one Co(1), and one Br(11) atom. The Co(4)-Br(11) bond length is 2.92 Å. In the fifth Co site, Co(5) is bonded in a distorted linear geometry to one Co(6) and one Br(14) atom. The Co(5)-Co(6) bond length is 0.65 Å. The Co(5)-Br(14) bond length is 2.14 Å. In the sixth Co site, Co(6) is bonded in a linear geometry to one Co(5) and one Br(13) atom. The Co(6)-Br(13) bond length is 2.87 Å. There are eighteen inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one Rb(2) and one Br(10) atom. The Br(1)-Br(10) bond length is 0.98 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Br(8) atom. The Br(2)-Br(8) bond length is 0.98 Å. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Rb(1), one Co(2), one Br(12), and one Br(7) atom. The Br(3)-Br(12) bond length is 1.62 Å. The Br(3)-Br(7) bond length is 2.51 Å. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Rb(4), one Br(15), one Br(18), and one Br(9) atom. The Br(4)-Br(15) bond length is 1.24 Å. The Br(4)-Br(18) bond length is 0.88 Å. The Br(4)-Br(9) bond length is 1.00 Å. In the fifth Br site, Br(5) is bonded in a distorted L-shaped geometry to one Co(1) and one Br(11) atom. The Br(5)-Br(11) bond length is 1.62 Å. In the sixth Br site, Br(6) is bonded in a distorted water-like geometry to one Rb(3), one Br(17), and one Br(7) atom. The Br(6)-Br(17) bond length is 0.88 Å. The Br(6)-Br(7) bond length is 1.00 Å. In the seventh Br site, Br(7) is bonded in a 4-coordinate geometry to one Rb(6), one Br(17), one Br(3), and one Br(6) atom. The Br(7)-Br(17) bond length is 1.25 Å. In the eighth Br site, Br(8) is bonded in a 3-coordinate geometry to one Rb(1), one Br(11), and one Br(2) atom. The Br(8)-Br(11) bond length is 2.48 Å. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Rb(2), one Br(18), and one Br(4) atom. The Br(9)-Br(18) bond length is 1.25 Å. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), and one Br(1) atom. In the eleventh Br site, Br(11) is bonded in a 3-coordinate geometry to one Rb(5), one Co(4), one Br(5), and one Br(8) atom. In the twelfth Br site, Br(12) is bonded in a 3-coordinate geometry to one Rb(6), one Co(3), and one Br(3) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Rb(2), one Co(6), and one Br(14) atom. The Br(13)-Br(14) bond length is 0.81 Å. In the fourteenth Br site, Br(14) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(4), one Co(5), and one Br(13) atom. In the fifteenth Br site, Br(15) is bonded in a 2-coordinate geometry to one Rb(4), one Br(18), and one Br(4) atom. The Br(15)-Br(18) bond length is 0.96 Å. In the sixteenth Br site, Br(16) is bonded in a distorted water-like geometry to one Rb(6), one Co(3), and one Br(17) atom. The Br(16)-Br(17) bond length is 0.69 Å. In the seventeenth Br site, Br(17) is bonded in a distorted bent 150 degrees geometry to one Br(16), one Br(6), and one Br(7) atom. In the eighteenth Br site, Br(18) is bonded in a 3-coordinate geometry to one Rb(2), one Rb(5), one Br(15), one Br(4), and one Br(9) atom.