data_Cr3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   6.26
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   99.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3P3O13
_chemical_formula_sum   'Cr6 P6 O26'
_cell_volume   483.28
_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
  Cr  Cr0  1  0.4  0.69  0.03  1.0
  Cr  Cr1  1  0.24  0.56  0.35  1.0
  Cr  Cr2  1  0.97  0.69  0.61  1.0
  Cr  Cr3  1  0.0  0.13  0.0  1.0
  Cr  Cr4  1  0.67  0.56  0.77  1.0
  Cr  Cr5  1  0.0  0.0  0.0  1.0
  P  P6  1  0.73  0.69  0.94  1.0
  P  P7  1  0.91  0.56  0.44  1.0
  P  P8  1  0.16  0.69  0.95  1.0
  P  P9  1  0.48  0.56  0.43  1.0
  P  P10  1  0.67  0.56  0.13  1.0
  P  P11  1  0.97  0.69  0.24  1.0
  O  O12  1  0.25  0.56  0.67  1.0
  O  O13  1  0.73  0.79  0.53  1.0
  O  O14  1  0.84  0.69  0.58  1.0
  O  O15  1  0.9  0.84  0.43  1.0
  O  O16  1  0.78  0.56  0.48  1.0
  O  O17  1  0.85  0.56  0.42  1.0
  O  O18  1  0.86  0.69  0.9  1.0
  O  O19  1  0.74  0.97  0.94  1.0
  O  O20  1  0.37  0.69  0.19  1.0
  O  O21  1  0.27  0.56  0.19  1.0
  O  O22  1  0.27  0.92  0.19  1.0
  O  O23  1  0.79  0.69  0.95  1.0
  O  O24  1  0.37  0.79  0.19  1.0
  O  O25  1  0.09  0.56  0.85  1.0
  O  O26  1  0.8  0.56  0.79  1.0
  O  O27  1  0.74  0.42  0.94  1.0
  O  O28  1  0.73  0.34  0.53  1.0
  O  O29  1  0.91  0.46  0.85  1.0
  O  O30  1  0.27  0.46  0.19  1.0
  O  O31  1  0.39  0.69  0.71  1.0
  O  O32  1  0.38  0.56  0.28  1.0
  O  O33  1  0.26  0.69  0.09  1.0
  O  O34  1  0.37  0.34  0.19  1.0
  O  O35  1  0.9  0.29  0.43  1.0
  O  O36  1  0.91  0.92  0.85  1.0
  O  O37  1  0.55  0.69  0.52  1.0

data_Cr3P3O13
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.26
_cell_length_b   7.45
_cell_length_c   10.53
_cell_angle_alpha   99.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3P3O13
_chemical_formula_sum   'Cr6 P6 O26'
_cell_volume   483.28
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.31  0.03  0.39  1.0
  Cr  Cr2  1  0.31  0.6  0.97  1.0
  Cr  Cr3  1  0.44  0.33  0.23  1.0
  Cr  Cr4  1  0.44  0.76  0.65  1.0
  Cr  Cr5  1  0.87  0.0  0.0  1.0
  P  P6  1  0.31  0.03  0.76  1.0
  P  P7  1  0.31  0.27  0.06  1.0
  P  P8  1  0.31  0.84  0.05  1.0
  P  P9  1  0.44  0.09  0.56  1.0
  P  P10  1  0.44  0.33  0.87  1.0
  P  P11  1  0.44  0.52  0.57  1.0
  O  O12  1  0.03  0.26  0.06  1.0
  O  O13  1  0.08  0.73  0.81  1.0
  O  O14  1  0.08  0.09  0.15  1.0
  O  O15  1  0.16  0.1  0.57  1.0
  O  O16  1  0.21  0.63  0.81  1.0
  O  O17  1  0.21  0.27  0.47  1.0
  O  O18  1  0.31  0.14  0.1  1.0
  O  O19  1  0.31  0.16  0.42  1.0
  O  O20  1  0.31  0.21  0.05  1.0
  O  O21  1  0.31  0.45  0.48  1.0
  O  O22  1  0.31  0.61  0.29  1.0
  O  O23  1  0.31  0.63  0.81  1.0
  O  O24  1  0.31  0.74  0.91  1.0
  O  O25  1  0.44  0.15  0.58  1.0
  O  O26  1  0.44  0.2  0.21  1.0
  O  O27  1  0.44  0.22  0.52  1.0
  O  O28  1  0.44  0.62  0.72  1.0
  O  O29  1  0.44  0.73  0.81  1.0
  O  O30  1  0.44  0.75  0.33  1.0
  O  O31  1  0.44  0.91  0.15  1.0
  O  O32  1  0.54  0.09  0.15  1.0
  O  O33  1  0.54  0.73  0.81  1.0
  O  O34  1  0.58  0.26  0.06  1.0
  O  O35  1  0.66  0.27  0.47  1.0
  O  O36  1  0.66  0.63  0.81  1.0
  O  O37  1  0.71  0.1  0.57  1.0

Cr Cr Cr Cr Cr Cr P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O
Cr Cr Cr Cr Cr Cr P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O 0 33 o o o 0 10 o o o 1 32 o o o 1 11 - o o 2 14 o o o 2 15 o o o 3 5 o o o 4 26 o o o 4 27 o o o 5 19 - - - 5 36 - - - 6 23 o o o 6 10 o o + 6 19 o o o 6 27 o o o 7 17 o o o 7 11 o o o 7 15 o o o 7 35 o o o 8 25 o o o 9 37 o o o 10 34 o o o 10 24 o o o 10 20 o o o 10 27 o o - 10 23 o o - 10 11 o o o 11 17 o o o 11 15 o o o 11 30 + o o 11 21 + o o 11 22 + o o 12 31 o o o 13 14 o o o 13 15 o o o 13 37 o o o 14 15 o o o 15 17 o o o 15 16 o o o 16 17 o o o 16 28 o o o 16 35 o o o 17 35 o o o 18 23 o o o 18 19 o o o 18 27 o o o 18 36 o o o 19 36 o o o 19 23 o o o 20 24 o o o 20 32 o o o 20 33 o o o 21 30 o o o 21 32 o o o 21 33 o o o 22 24 o o o 23 27 o o o 24 33 o o o 25 29 - o o 26 29 o o o 26 27 o o o 27 29 o o o 28 35 o o o 30 32 o o o 30 34 o o o 
Cr3P3O13 crystallizes in the triclinic P1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one P(5), one O(22), and one O(9) atom. The Cr(1)-P(5) bond length is 2.29 Å. The Cr(1)-O(22) bond length is 1.33 Å. The Cr(1)-O(9) bond length is 1.72 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one P(6), one O(10), and one O(21) atom. The Cr(2)-P(6) bond length is 2.29 Å. The Cr(2)-O(10) bond length is 1.72 Å. The Cr(2)-O(21) bond length is 1.33 Å. In the third Cr site, Cr(3) is bonded in a single-bond geometry to one O(1,20) and one O(3) atom. The Cr(3)-O(1,20) bond length is 2.20 Å. The Cr(3)-O(3) bond length is 0.97 Å. In the fourth Cr site, Cr(4) is bonded in a 1-coordinate geometry to one Cr(6) and one O(18) atom. The Cr(4)-Cr(6) bond length is 0.80 Å. The Cr(4)-O(18) bond length is 2.65 Å. In the fifth Cr site, Cr(5) is bonded in a single-bond geometry to one O(1,20) and one O(15) atom. The Cr(5)-O(1,20) bond length is 2.20 Å. The Cr(5)-O(15) bond length is 0.97 Å. In the sixth Cr site, Cr(6) is bonded in a 1-coordinate geometry to one Cr(4), one O(11), one O(25), and one O(8) atom. The Cr(6)-O(11) bond length is 2.60 Å. The Cr(6)-O(25) bond length is 1.70 Å. The Cr(6)-O(8) bond length is 1.92 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one O(12), one O(16), and one O(8) atom. The P(1)-O(12) bond length is 0.44 Å. The P(1)-O(16) bond length is 1.73 Å. The P(1)-O(8) bond length is 1.73 Å. In the second P site, P(2) is bonded in a single-bond geometry to one O(24), one O(4), and one O(6) atom. The P(2)-O(24) bond length is 1.73 Å. The P(2)-O(4) bond length is 1.73 Å. The P(2)-O(6) bond length is 0.44 Å. In the third P site, P(3) is bonded in a distorted bent 150 degrees geometry to one O(14) and one O(22) atom. The P(3)-O(14) bond length is 1.30 Å. The P(3)-O(22) bond length is 1.59 Å. In the fourth P site, P(4) is bonded in a distorted bent 150 degrees geometry to one O(17), one O(21), and one O(26) atom. The P(4)-O(17) bond length is 2.43 Å. The P(4)-O(21) bond length is 1.59 Å. The P(4)-O(26) bond length is 1.30 Å. In the fifth P site, P(5) is bonded in a 2-coordinate geometry to one Cr(1) and one O(16) atom. The P(5)-O(16) bond length is 2.37 Å. In the sixth P site, P(6) is bonded in a 2-coordinate geometry to one Cr(2) and one O(4) atom. The P(6)-O(4) bond length is 2.37 Å. There are twenty-five inequivalent O sites. In the first O site, O(1,20) is bonded in a bent 120 degrees geometry to one Cr(3) and one O(1,20) atom. The O(1,20)-O(1,20) bond length is 1.36 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one O(26), one O(3), one O(4), and one O(5) atom. The O(2)-O(26) bond length is 1.48 Å. The O(2)-O(3) bond length is 1.11 Å. The O(2)-O(4) bond length is 1.72 Å. The O(2)-O(5) bond length is 1.57 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Cr(3) and one O(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one P(2), one P(6), and one O(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one O(17), one O(2), and one O(6) atom. The O(5)-O(17) bond length is 1.57 Å. The O(5)-O(6) bond length is 0.87 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(2) and one O(5) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one O(12) and one O(18) atom. The O(7)-O(12) bond length is 0.87 Å. The O(7)-O(18) bond length is 1.57 Å. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cr(6) and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Cr(1), one O(10), one O(13), one O(21), and one O(22) atom. The O(9)-O(10) bond length is 1.12 Å. The O(9)-O(13) bond length is 0.63 Å. The O(9)-O(21) bond length is 1.28 Å. The O(9)-O(22) bond length is 1.16 Å. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Cr(2), one O(19), one O(21), one O(22), and one O(9) atom. The O(10)-O(19) bond length is 0.63 Å. The O(10)-O(21) bond length is 1.16 Å. The O(10)-O(22) bond length is 1.28 Å. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Cr(6) and one O(13) atom. The O(11)-O(13) bond length is 1.10 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(1) and one O(7) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one O(11) and one O(9) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one P(3) and one O(18) atom. The O(14)-O(18) bond length is 1.48 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Cr(5) and one O(18) atom. The O(15)-O(18) bond length is 1.11 Å. In the sixteenth O site, O(16) is bonded in a 1-coordinate geometry to one P(1), one P(5), and one O(18) atom. The O(16)-O(18) bond length is 1.72 Å. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one P(4), one O(24), and one O(5) atom. The O(17)-O(24) bond length is 1.72 Å. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Cr(4), one O(14), one O(15), one O(16), and one O(7) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one O(10) and one O(23) atom. The O(19)-O(23) bond length is 1.10 Å. In the twentieth O site, O(21) is bonded in a 1-coordinate geometry to one Cr(2), one P(4), one O(10), and one O(9) atom. In the twenty-first O site, O(22) is bonded in a 1-coordinate geometry to one Cr(1), one P(3), one O(10), and one O(9) atom. In the twenty-second O site, O(23) is bonded in a single-bond geometry to one O(19) atom. In the twenty-third O site, O(24) is bonded in a distorted single-bond geometry to one P(2) and one O(17) atom. In the twenty-fourth O site, O(25) is bonded in a distorted single-bond geometry to one Cr(6) atom. In the twenty-fifth O site, O(26) is bonded in a single-bond geometry to one P(4) and one O(2) atom.