data_BaTbCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTbCuBO5
_chemical_formula_sum   'Ba2 Tb2 Cu2 B2 O10'
_cell_volume   227.14
_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  0.0  0.0  0.06  1.0
  Ba  Ba1  1  0.74  0.74  0.06  1.0
  Tb  Tb2  1  0.0  0.0  0.87  1.0
  Tb  Tb3  1  0.74  0.74  0.87  1.0
  Cu  Cu4  1  0.74  0.0  0.49  1.0
  Cu  Cu5  1  0.0  0.74  0.49  1.0
  B  B6  1  0.74  0.0  0.93  1.0
  B  B7  1  0.0  0.74  0.93  1.0
  O  O8  1  0.87  0.61  0.59  1.0
  O  O9  1  0.62  0.88  0.59  1.0
  O  O10  1  0.88  0.87  0.59  1.0
  O  O11  1  0.61  0.62  0.59  1.0
  O  O12  1  0.74  0.0  0.53  1.0
  O  O13  1  0.0  0.74  0.53  1.0
  O  O14  1  0.39  0.13  0.35  1.0
  O  O15  1  0.1  0.36  0.35  1.0
  O  O16  1  0.36  0.39  0.35  1.0
  O  O17  1  0.13  0.1  0.35  1.0

data_BaTbCuBO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTbCuBO5
_chemical_formula_sum   'Ba2 Tb2 Cu2 B2 O10'
_cell_volume   227.14
_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  0.0  0.0  0.06  1.0
  Ba  Ba1  1  0.74  0.74  0.06  1.0
  Tb  Tb2  1  0.0  0.0  0.87  1.0
  Tb  Tb3  1  0.74  0.74  0.87  1.0
  Cu  Cu4  1  0.0  0.74  0.49  1.0
  Cu  Cu5  1  0.74  0.0  0.49  1.0
  B  B6  1  0.0  0.74  0.93  1.0
  B  B7  1  0.74  0.0  0.93  1.0
  O  O8  1  0.0  0.74  0.53  1.0
  O  O9  1  0.1  0.36  0.35  1.0
  O  O10  1  0.13  0.1  0.35  1.0
  O  O11  1  0.36  0.39  0.35  1.0
  O  O12  1  0.39  0.13  0.35  1.0
  O  O13  1  0.61  0.62  0.59  1.0
  O  O14  1  0.62  0.88  0.59  1.0
  O  O15  1  0.74  0.0  0.53  1.0
  O  O16  1  0.87  0.61  0.59  1.0
  O  O17  1  0.88  0.87  0.59  1.0

Ba Ba Tb Tb Cu Cu B B O O O O O O O O O O
BaTbCuBO5 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one Tb(1), one B(1), one B(2), and one O(10) atom. The Ba(1)-Tb(1) bond length is 1.38 Å. The Ba(1)-B(1) bond length is 1.69 Å. The Ba(1)-B(2) bond length is 1.69 Å. The Ba(1)-O(10) bond length is 2.40 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Tb(2), one B(1), and one B(2) atom. The Ba(2)-Tb(2) bond length is 1.38 Å. The Ba(2)-B(1) bond length is 1.69 Å. The Ba(2)-B(2) bond length is 1.69 Å. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one B(1), one B(2), and one O(3) atom. The Tb(1)-B(1) bond length is 1.47 Å. The Tb(1)-B(2) bond length is 1.47 Å. The Tb(1)-O(3) bond length is 2.34 Å. In the second Tb site, Tb(2) is bonded in a 2-coordinate geometry to one Ba(2), one B(1), one B(2), one O(1), one O(2), one O(3), and one O(4) atom. The Tb(2)-B(1) bond length is 1.47 Å. The Tb(2)-B(2) bond length is 1.47 Å. The Tb(2)-O(1) bond length is 2.34 Å. The Tb(2)-O(2) bond length is 2.34 Å. The Tb(2)-O(3) bond length is 2.34 Å. The Tb(2)-O(4) bond length is 2.34 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one O(10), one O(2), one O(3), one O(5), and one O(7) atom. The Cu(1)-O(10) bond length is 2.44 Å. The Cu(1)-O(2) bond length is 1.21 Å. The Cu(1)-O(3) bond length is 1.29 Å. The Cu(1)-O(5) bond length is 0.29 Å. The Cu(1)-O(7) bond length is 2.35 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one O(1), one O(10), one O(3), one O(6), and one O(8) atom. The Cu(2)-O(1) bond length is 1.29 Å. The Cu(2)-O(10) bond length is 2.35 Å. The Cu(2)-O(3) bond length is 1.21 Å. The Cu(2)-O(6) bond length is 0.29 Å. The Cu(2)-O(8) bond length is 2.44 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the second B site, B(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Tb(2), one Cu(2), one O(3), one O(4), and one O(6) atom. The O(1)-O(3) bond length is 1.40 Å. The O(1)-O(4) bond length is 1.40 Å. The O(1)-O(6) bond length is 1.14 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Tb(2), one Cu(1), one O(3), one O(4), and one O(5) atom. The O(2)-O(3) bond length is 1.40 Å. The O(2)-O(4) bond length is 1.40 Å. The O(2)-O(5) bond length is 1.05 Å. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Tb(1), one Tb(2), one Cu(1), one Cu(2), one O(1), one O(2), one O(5), and one O(6) atom. The O(3)-O(5) bond length is 1.14 Å. The O(3)-O(6) bond length is 1.05 Å. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Tb(2), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(1), one O(2), and one O(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cu(2), one O(1), and one O(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(1), one O(10), and one O(9) atom. The O(7)-O(10) bond length is 1.41 Å. The O(7)-O(9) bond length is 1.41 Å. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Cu(2), one O(10), and one O(9) atom. The O(8)-O(10) bond length is 1.41 Å. The O(8)-O(9) bond length is 1.41 Å. In the ninth O site, O(9) is bonded in an L-shaped geometry to one O(7) and one O(8) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(1), one Cu(1), one Cu(2), one O(7), and one O(8) atom.