data_BaMo2(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.04
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   128.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2(PO4)4
_chemical_formula_sum   'Ba2 Mo4 P8 O32'
_cell_volume   638.3
_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  0.08  0.02  0.88  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.54  0.24  0.16  1.0
  Mo  Mo3  1  0.75  0.8  0.59  1.0
  Mo  Mo4  1  0.46  0.82  0.29  1.0
  Mo  Mo5  1  0.83  0.22  0.46  1.0
  P  P6  1  0.58  0.21  0.83  1.0
  P  P7  1  0.64  0.19  0.04  1.0
  P  P8  1  0.65  0.85  0.71  1.0
  P  P9  1  0.92  0.74  0.23  1.0
  P  P10  1  0.29  0.76  0.65  1.0
  P  P11  1  0.71  0.83  0.92  1.0
  P  P12  1  0.37  0.3  0.52  1.0
  P  P13  1  0.0  0.28  0.11  1.0
  O  O14  1  0.58  0.01  0.61  1.0
  O  O15  1  0.58  0.01  0.5  1.0
  O  O16  1  0.02  0.57  0.52  1.0
  O  O17  1  0.51  0.01  0.62  1.0
  O  O18  1  0.47  0.99  0.79  1.0
  O  O19  1  0.72  0.04  0.15  1.0
  O  O20  1  0.19  0.59  0.36  1.0
  O  O21  1  0.79  0.03  0.02  1.0
  O  O22  1  0.31  0.83  0.88  1.0
  O  O23  1  0.55  0.03  0.66  1.0
  O  O24  1  0.75  0.01  0.09  1.0
  O  O25  1  0.82  0.05  0.96  1.0
  O  O26  1  0.87  0.89  0.31  1.0
  O  O27  1  0.27  0.47  0.23  1.0
  O  O28  1  0.35  0.73  0.11  1.0
  O  O29  1  0.06  0.81  0.75  1.0
  O  O30  1  0.43  0.15  0.44  1.0
  O  O31  1  0.94  0.17  0.18  1.0
  O  O32  1  0.39  0.7  0.31  1.0
  O  O33  1  0.5  0.02  0.73  1.0
  O  O34  1  0.98  0.21  0.87  1.0
  O  O35  1  0.9  0.35  0.45  1.0
  O  O36  1  0.43  0.33  0.99  1.0
  O  O37  1  0.86  0.71  0.76  1.0
  O  O38  1  0.79  0.03  0.13  1.0
  O  O39  1  0.71  0.03  0.25  1.0
  O  O40  1  0.35  0.87  0.57  1.0
  O  O41  1  0.46  0.37  0.18  1.0
  O  O42  1  0.23  0.24  0.0  1.0
  O  O43  1  0.1  0.45  0.4  1.0
  O  O44  1  0.83  0.67  0.57  1.0
  O  O45  1  0.94  0.31  0.64  1.0

data_BaMo2(PO4)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.04
_cell_length_b   8.14
_cell_length_c   9.76
_cell_angle_alpha   91.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2(PO4)4
_chemical_formula_sum   'Ba2 Mo4 P8 O32'
_cell_volume   638.3
_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  0.0  1.0
  Ba  Ba1  1  0.02  0.8  0.88  1.0
  Mo  Mo2  1  0.22  0.63  0.46  1.0
  Mo  Mo3  1  0.24  0.62  0.16  1.0
  Mo  Mo4  1  0.8  0.84  0.59  1.0
  Mo  Mo5  1  0.82  0.83  0.29  1.0
  P  P6  1  0.19  0.4  0.04  1.0
  P  P7  1  0.21  0.26  0.83  1.0
  P  P8  1  0.28  0.11  0.11  1.0
  P  P9  1  0.3  0.15  0.52  1.0
  P  P10  1  0.74  0.31  0.23  1.0
  P  P11  1  0.76  0.35  0.65  1.0
  P  P12  1  0.83  0.2  0.92  1.0
  P  P13  1  0.85  0.06  0.71  1.0
  O  O14  1  0.01  0.03  0.61  1.0
  O  O15  1  0.01  0.92  0.5  1.0
  O  O16  1  0.01  0.12  0.62  1.0
  O  O17  1  0.01  0.34  0.09  1.0
  O  O18  1  0.02  0.23  0.73  1.0
  O  O19  1  0.03  0.23  0.02  1.0
  O  O20  1  0.03  0.12  0.66  1.0
  O  O21  1  0.03  0.34  0.13  1.0
  O  O22  1  0.03  0.54  0.25  1.0
  O  O23  1  0.04  0.43  0.15  1.0
  O  O24  1  0.05  0.14  0.96  1.0
  O  O25  1  0.15  0.02  0.44  1.0
  O  O26  1  0.17  0.24  0.18  1.0
  O  O27  1  0.21  0.89  0.87  1.0
  O  O28  1  0.24  0.77  0.0  1.0
  O  O29  1  0.31  0.7  0.64  1.0
  O  O30  1  0.33  0.56  0.99  1.0
  O  O31  1  0.35  0.54  0.45  1.0
  O  O32  1  0.37  0.72  0.18  1.0
  O  O33  1  0.45  0.3  0.4  1.0
  O  O34  1  0.47  0.96  0.23  1.0
  O  O35  1  0.57  0.5  0.52  1.0
  O  O36  1  0.59  0.16  0.36  1.0
  O  O37  1  0.67  0.74  0.57  1.0
  O  O38  1  0.7  0.92  0.31  1.0
  O  O39  1  0.71  0.9  0.76  1.0
  O  O40  1  0.73  0.76  0.11  1.0
  O  O41  1  0.81  0.69  0.75  1.0
  O  O42  1  0.83  0.57  0.88  1.0
  O  O43  1  0.87  0.22  0.57  1.0
  O  O44  1  0.89  0.44  0.31  1.0
  O  O45  1  0.99  0.32  0.79  1.0

Ba Ba Mo Mo Mo Mo P P 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 O O O O O O
BaMo2P4O16 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one O(16), one O(21), one O(29), and one O(9) atom. The Ba(1)-O(16) bond length is 2.30 Å. The Ba(1)-O(21) bond length is 1.72 Å. The Ba(1)-O(29) bond length is 2.15 Å. The Ba(1)-O(9) bond length is 2.43 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one O(12) and one O(29) atom. The Ba(2)-O(12) bond length is 1.29 Å. The Ba(2)-O(29) bond length is 2.66 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one O(23), one O(26), one O(28), and one O(29) atom. The Mo(1)-O(23) bond length is 1.90 Å. The Mo(1)-O(26) bond length is 2.01 Å. The Mo(1)-O(28) bond length is 1.29 Å. The Mo(1)-O(29) bond length is 1.98 Å. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to one O(16), one O(2), one O(24), and one O(31) atom. The Mo(2)-O(16) bond length is 1.98 Å. The Mo(2)-O(2) bond length is 2.01 Å. The Mo(2)-O(24) bond length is 1.90 Å. The Mo(2)-O(31) bond length is 1.29 Å. In the third Mo site, Mo(3) is bonded in a 1-coordinate geometry to one O(15), one O(19), one O(2), and one O(26) atom. The Mo(3)-O(15) bond length is 1.90 Å. The Mo(3)-O(19) bond length is 1.29 Å. The Mo(3)-O(2) bond length is 2.63 Å. The Mo(3)-O(26) bond length is 2.86 Å. In the fourth Mo site, Mo(4) is bonded in a 1-coordinate geometry to one O(2), one O(22), one O(26), and one O(32) atom. The Mo(4)-O(2) bond length is 2.86 Å. The Mo(4)-O(22) bond length is 1.29 Å. The Mo(4)-O(26) bond length is 2.63 Å. The Mo(4)-O(32) bond length is 1.90 Å. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(12), one O(20), and one O(5) atom. The P(1)-O(12) bond length is 2.06 Å. The P(1)-O(20) bond length is 1.89 Å. The P(1)-O(5) bond length is 1.91 Å. In the second P site, P(2) is bonded in a 6-coordinate geometry to one O(11), one O(18), one O(23), one O(25), one O(6), and one O(8) atom. The P(2)-O(11) bond length is 1.59 Å. The P(2)-O(18) bond length is 1.95 Å. The P(2)-O(23) bond length is 1.78 Å. The P(2)-O(25) bond length is 1.64 Å. The P(2)-O(6) bond length is 1.62 Å. The P(2)-O(8) bond length is 1.95 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(20), one O(24), one O(27), and one O(4) atom. The P(3)-O(1) bond length is 1.62 Å. The P(3)-O(10) bond length is 1.59 Å. The P(3)-O(20) bond length is 1.95 Å. The P(3)-O(24) bond length is 1.78 Å. The P(3)-O(27) bond length is 1.95 Å. The P(3)-O(4) bond length is 1.64 Å. In the fourth P site, P(4,7) is bonded in a bent 120 degrees geometry to one O(13) and one O(7,30) atom. The P(4,7)-O(13) bond length is 1.78 Å. The P(4,7)-O(7,30) bond length is 2.10 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one O(27), one O(3), and one O(5) atom. The P(5)-O(27) bond length is 1.57 Å. The P(5)-O(3) bond length is 2.31 Å. The P(5)-O(5) bond length is 2.32 Å. In the sixth P site, P(6) is bonded in a 3-coordinate geometry to one O(12), one O(5), and one O(8) atom. The P(6)-O(12) bond length is 1.91 Å. The P(6)-O(5) bond length is 2.06 Å. The P(6)-O(8) bond length is 1.89 Å. In the seventh P site, P(8) is bonded in a 1-coordinate geometry to one O(14) and one O(18) atom. The P(8)-O(14) bond length is 2.31 Å. The P(8)-O(18) bond length is 1.57 Å. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one P(3), one O(2), and one O(4) atom. The O(1)-O(2) bond length is 1.38 Å. The O(1)-O(4) bond length is 0.72 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one O(1), and one O(17) atom. The O(2)-O(17) bond length is 1.51 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one P(5) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one P(3), one O(1), and one O(10) atom. The O(4)-O(10) bond length is 0.43 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one P(1), one P(5), one P(6), and one O(20) atom. The O(5)-O(20) bond length is 0.91 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one P(2), one O(25), and one O(26) atom. The O(6)-O(25) bond length is 0.72 Å. The O(6)-O(26) bond length is 1.38 Å. In the seventh O site, O(7,30) is bonded in a distorted water-like geometry to one P(4,7) and one O(7,30) atom. The O(7,30)-O(7,30) bond length is 1.65 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one P(2), one P(6), one O(11), and one O(12) atom. The O(8)-O(11) bond length is 1.12 Å. The O(8)-O(12) bond length is 0.91 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1) and one O(16) atom. The O(9)-O(16) bond length is 1.64 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one P(3), one O(20), and one O(4) atom. The O(10)-O(20) bond length is 1.12 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one P(2), one O(25), and one O(8) atom. The O(11)-O(25) bond length is 0.43 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one P(1), one P(6), and one O(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(4,7) and one O(26) atom. The O(13)-O(26) bond length is 1.51 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one P(8) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Mo(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ba(1), one Mo(2), one O(24), and one O(9) atom. The O(16)-O(24) bond length is 1.89 Å. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one P(4,7) and one O(2) atom. The O(17)-P(4,7) bond length is 1.78 Å. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one P(2) and one P(8) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Mo(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one P(1), one P(3), one O(10), and one O(5) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Ba(1) and one O(29) atom. The O(21)-O(29) bond length is 1.64 Å. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one Mo(4) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Mo(1), one P(2), and one O(29) atom. The O(23)-O(29) bond length is 1.89 Å. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Mo(2), one P(3), and one O(16) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one P(2), one O(11), and one O(6) atom. In the twenty-sixth O site, O(26) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one O(13), and one O(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one P(3) and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one Mo(1) atom. In the twenty-ninth O site, O(29) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mo(1), one O(21), and one O(23) atom. In the thirtieth O site, O(31) is bonded in a single-bond geometry to one Mo(2) atom. In the thirty-first O site, O(32) is bonded in a single-bond geometry to one Mo(4) atom.