data_RbBaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   5.81
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBaPO4
_chemical_formula_sum   'Rb4 Ba4 P4 O16'
_cell_volume   473.66
_cell_formula_units_Z   4
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  0.24  0.35  1.0  1.0
  Rb  Rb1  1  0.73  0.45  0.86  1.0
  Rb  Rb2  1  0.71  0.45  0.27  1.0
  Rb  Rb3  1  0.22  0.35  0.4  1.0
  Ba  Ba4  1  0.98  0.45  0.1  1.0
  Ba  Ba5  1  0.01  0.45  0.29  1.0
  Ba  Ba6  1  0.94  0.35  0.97  1.0
  Ba  Ba7  1  0.97  0.35  0.16  1.0
  P  P8  1  0.12  0.45  0.88  1.0
  P  P9  1  0.83  0.35  0.38  1.0
  P  P10  1  0.15  0.45  0.25  1.0
  P  P11  1  0.8  0.35  0.01  1.0
  O  O12  1  0.31  0.64  0.64  1.0
  O  O13  1  0.64  0.73  0.63  1.0
  O  O14  1  0.29  0.07  0.76  1.0
  O  O15  1  0.66  0.17  0.5  1.0
  O  O16  1  0.64  0.17  0.63  1.0
  O  O17  1  0.31  0.07  0.64  1.0
  O  O18  1  0.66  0.73  0.5  1.0
  O  O19  1  0.29  0.64  0.76  1.0
  O  O20  1  0.69  0.45  0.84  1.0
  O  O21  1  0.26  0.35  0.43  1.0
  O  O22  1  0.71  0.45  0.29  1.0
  O  O23  1  0.24  0.35  0.97  1.0
  O  O24  1  0.36  0.35  0.55  1.0
  O  O25  1  0.59  0.45  0.71  1.0
  O  O26  1  0.39  0.35  0.58  1.0
  O  O27  1  0.56  0.45  0.68  1.0

data_RbBaPO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.81
_cell_length_b   7.95
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   RbBaPO4
_chemical_formula_sum   'Rb4 Ba4 P4 O16'
_cell_volume   473.66
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.24  0.77  1.0
  Rb  Rb1  2  0.45  0.27  0.36  1.0
  Ba  Ba2  2  0.45  0.97  0.34  1.0
  Ba  Ba3  2  0.45  0.99  0.53  1.0
  P  P4  2  0.45  0.83  0.38  1.0
  P  P5  2  0.45  0.85  0.75  1.0
  O  O6  2  0.17  0.31  0.13  1.0
  O  O7  2  0.17  0.34  0.0  1.0
  O  O8  2  0.27  0.66  1.0  1.0
  O  O9  2  0.27  0.69  0.87  1.0
  O  O10  2  0.45  0.26  0.34  1.0
  O  O11  2  0.45  0.29  0.79  1.0
  O  O12  2  0.45  0.39  0.92  1.0
  O  O13  2  0.45  0.41  0.95  1.0

Rb Rb Rb Rb Ba Ba Ba Ba P P P P O O O O O O O O O O O O O O O O
RbBaPO4 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ba cluster and two Rb2Ba(PO4)2 clusters. In the Ba cluster, Ba(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. The Ba(1)-Ba(1) bond length is 0.88 Å. In each Rb2Ba(PO4)2 cluster, there are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a single-bond geometry to one O(6) atom. The Rb(1)-O(6) bond length is 0.29 Å. In the second Rb site, Rb(2) is bonded in a distorted single-bond geometry to one P(2) and one O(5) atom. The Rb(2)-P(2) bond length is 1.70 Å. The Rb(2)-O(5) bond length is 0.48 Å. Ba(2) is bonded in a 2-coordinate geometry to one P(1) and one P(2) atom. The Ba(2)-P(1) bond length is 1.77 Å. The Ba(2)-P(2) bond length is 1.22 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Ba(2), one O(4), and one O(6) atom. The P(1)-O(4) bond length is 2.12 Å. The P(1)-O(6) bond length is 1.40 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one Rb(2) and one Ba(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one O(4) and one O(8) atom. The O(1)-O(4) bond length is 1.26 Å. The O(1)-O(8) bond length is 1.83 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one O(3) and one O(8) atom. The O(2)-O(3) bond length is 1.26 Å. The O(2)-O(8) bond length is 1.83 Å. In the third O site, O(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one O(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Rb(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Rb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(8) atom. The O(7)-O(8) bond length is 0.42 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(1), one O(2), and one O(7) atom.