data_CaMn2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   17.44
_cell_angle_alpha   117.2
_cell_angle_beta   117.2
_cell_angle_gamma   32.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2(PO4)2
_chemical_formula_sum   'Ca4 Mn8 P8 O32'
_cell_volume   681.52
_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
  Ca  Ca0  1  0.91  0.9  0.13  1.0
  Ca  Ca1  1  0.19  0.89  0.89  1.0
  Ca  Ca2  1  0.06  0.1  0.47  1.0
  Ca  Ca3  1  0.34  0.11  0.23  1.0
  Mn  Mn4  1  0.42  0.06  0.73  1.0
  Mn  Mn5  1  0.68  0.05  0.27  1.0
  Mn  Mn6  1  0.82  0.95  0.6  1.0
  Mn  Mn7  1  0.8  0.73  0.32  1.0
  Mn  Mn8  1  0.57  0.94  0.06  1.0
  Mn  Mn9  1  0.69  0.23  0.83  1.0
  Mn  Mn10  1  0.54  0.77  0.5  1.0
  Mn  Mn11  1  0.95  0.27  0.65  1.0
  P  P12  1  0.38  0.18  0.3  1.0
  P  P13  1  0.02  0.54  0.34  1.0
  P  P14  1  0.86  0.83  0.05  1.0
  P  P15  1  0.17  0.46  0.67  1.0
  P  P16  1  0.53  0.82  0.63  1.0
  P  P17  1  0.71  0.17  0.72  1.0
  P  P18  1  0.24  0.47  0.0  1.0
  P  P19  1  0.09  0.53  0.67  1.0
  O  O20  1  0.45  0.27  0.65  1.0
  O  O21  1  0.69  0.88  0.24  1.0
  O  O22  1  0.3  0.73  0.32  1.0
  O  O23  1  0.94  0.85  0.25  1.0
  O  O24  1  0.24  0.43  0.85  1.0
  O  O25  1  0.84  0.45  0.56  1.0
  O  O26  1  0.21  0.84  0.74  1.0
  O  O27  1  0.12  0.91  0.98  1.0
  O  O28  1  0.35  0.16  0.07  1.0
  O  O29  1  0.44  0.87  0.79  1.0
  O  O30  1  0.41  0.75  0.22  1.0
  O  O31  1  0.53  0.88  0.41  1.0
  O  O32  1  0.59  0.13  0.13  1.0
  O  O33  1  0.97  0.09  0.65  1.0
  O  O34  1  0.76  0.73  0.71  1.0
  O  O35  1  0.83  0.28  0.12  1.0
  O  O36  1  0.38  0.12  0.08  1.0
  O  O37  1  0.09  0.15  0.58  1.0
  O  O38  1  0.26  0.25  0.88  1.0
  O  O39  1  0.71  0.1  0.93  1.0
  O  O40  1  0.28  0.92  0.68  1.0
  O  O41  1  0.09  0.57  0.51  1.0
  O  O42  1  0.14  0.08  0.34  1.0
  O  O43  1  0.99  0.55  0.9  1.0
  O  O44  1  0.84  0.12  0.57  1.0
  O  O45  1  0.91  0.27  0.04  1.0
  O  O46  1  0.86  0.9  0.26  1.0
  O  O47  1  0.12  0.39  0.84  1.0
  O  O48  1  0.98  0.61  0.5  1.0
  O  O49  1  0.26  0.45  0.44  1.0
  O  O50  1  0.41  0.55  0.77  1.0
  O  O51  1  0.98  0.72  0.45  1.0

data_CaMn2(PO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   9.12
_cell_length_c   15.55
_cell_angle_alpha   85.77
_cell_angle_beta   80.61
_cell_angle_gamma   73.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2(PO4)2
_chemical_formula_sum   'Ca4 Mn8 P8 O32'
_cell_volume   681.52
_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
  Ca  Ca0  1  0.1  0.68  0.13  1.0
  Ca  Ca1  1  0.11  0.19  0.89  1.0
  Ca  Ca2  1  0.89  0.22  0.23  1.0
  Ca  Ca3  1  0.9  0.69  0.47  1.0
  Mn  Mn4  1  0.05  0.17  0.6  1.0
  Mn  Mn5  1  0.06  0.45  0.06  1.0
  Mn  Mn6  1  0.23  0.81  0.5  1.0
  Mn  Mn7  1  0.27  0.2  0.32  1.0
  Mn  Mn8  1  0.73  0.57  0.65  1.0
  Mn  Mn9  1  0.77  0.09  0.83  1.0
  Mn  Mn10  1  0.94  0.75  0.73  1.0
  Mn  Mn11  1  0.95  0.46  0.27  1.0
  P  P12  1  0.17  0.64  0.05  1.0
  P  P13  1  0.18  0.71  0.63  1.0
  P  P14  1  0.46  0.22  0.34  1.0
  P  P15  1  0.47  0.95  0.67  1.0
  P  P16  1  0.53  0.7  0.0  1.0
  P  P17  1  0.54  0.96  0.67  1.0
  P  P18  1  0.82  0.26  0.3  1.0
  P  P19  1  0.83  0.17  0.72  1.0
  O  O20  1  0.08  0.52  0.68  1.0
  O  O21  1  0.09  0.05  0.98  1.0
  O  O22  1  0.1  0.51  0.26  1.0
  O  O23  1  0.12  0.0  0.41  1.0
  O  O24  1  0.12  0.33  0.24  1.0
  O  O25  1  0.13  0.51  0.79  1.0
  O  O26  1  0.15  0.54  0.25  1.0
  O  O27  1  0.16  0.31  0.74  1.0
  O  O28  1  0.25  0.94  0.22  1.0
  O  O29  1  0.27  0.79  0.71  1.0
  O  O30  1  0.27  0.71  0.32  1.0
  O  O31  1  0.28  0.25  0.45  1.0
  O  O32  1  0.39  0.08  0.5  1.0
  O  O33  1  0.43  0.15  0.51  1.0
  O  O34  1  0.45  0.19  0.77  1.0
  O  O35  1  0.45  0.64  0.9  1.0
  O  O36  1  0.55  0.72  0.56  1.0
  O  O37  1  0.55  0.27  0.44  1.0
  O  O38  1  0.57  0.82  0.85  1.0
  O  O39  1  0.61  0.67  0.84  1.0
  O  O40  1  0.72  0.99  0.12  1.0
  O  O41  1  0.73  0.08  0.65  1.0
  O  O42  1  0.73  0.14  0.04  1.0
  O  O43  1  0.75  0.63  0.88  1.0
  O  O44  1  0.84  0.44  0.07  1.0
  O  O45  1  0.85  0.66  0.58  1.0
  O  O46  1  0.87  0.6  0.13  1.0
  O  O47  1  0.88  0.39  0.57  1.0
  O  O48  1  0.88  0.42  0.08  1.0
  O  O49  1  0.9  0.88  0.93  1.0
  O  O50  1  0.91  0.41  0.65  1.0
  O  O51  1  0.92  0.88  0.34  1.0

Ca Ca Ca Ca Mn Mn Mn Mn Mn Mn Mn Mn 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
CaMn2(PO4)2 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one P(3), one O(13), one O(16), and one O(4) atom. The Ca(1)-P(3) bond length is 1.35 Å. The Ca(1)-O(13) bond length is 1.58 Å. The Ca(1)-O(16) bond length is 2.99 Å. The Ca(1)-O(4) bond length is 2.09 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Mn(6), one O(26), one O(31), one O(7), and one O(8) atom. The Ca(2)-Mn(6) bond length is 2.48 Å. The Ca(2)-O(26) bond length is 2.82 Å. The Ca(2)-O(31) bond length is 2.33 Å. The Ca(2)-O(7) bond length is 2.62 Å. The Ca(2)-O(8) bond length is 1.88 Å. In the third Ca site, Ca(3) is bonded in a 1-coordinate geometry to one O(18), one O(23), one O(3), and one O(6) atom. The Ca(3)-O(18) bond length is 1.77 Å. The Ca(3)-O(23) bond length is 2.45 Å. The Ca(3)-O(3) bond length is 2.78 Å. The Ca(3)-O(6) bond length is 2.11 Å. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one P(1), one O(11), one O(16), and one O(2) atom. The Ca(4)-P(1) bond length is 1.22 Å. The Ca(4)-O(11) bond length is 2.70 Å. The Ca(4)-O(16) bond length is 3.14 Å. The Ca(4)-O(2) bond length is 1.75 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one P(4), one P(5), one O(10), one O(15), one O(21), one O(28), and one O(5) atom. The Mn(1)-P(4) bond length is 2.62 Å. The Mn(1)-P(5) bond length is 1.76 Å. The Mn(1)-O(10) bond length is 2.35 Å. The Mn(1)-O(15) bond length is 1.76 Å. The Mn(1)-O(21) bond length is 2.19 Å. The Mn(1)-O(28) bond length is 2.36 Å. The Mn(1)-O(5) bond length is 2.34 Å. In the second Mn site, Mn(2) is bonded in an L-shaped geometry to one O(2) and one O(27) atom. The Mn(2)-O(2) bond length is 1.33 Å. The Mn(2)-O(27) bond length is 0.98 Å. In the third Mn site, Mn(3) is bonded in a 9-coordinate geometry to one P(6), one P(8), one O(1), one O(14), one O(22), one O(25), one O(29), one O(32), and one O(7) atom. The Mn(3)-P(6) bond length is 1.91 Å. The Mn(3)-P(8) bond length is 2.73 Å. The Mn(3)-O(1) bond length is 2.05 Å. The Mn(3)-O(14) bond length is 2.26 Å. The Mn(3)-O(22) bond length is 2.15 Å. The Mn(3)-O(25) bond length is 2.04 Å. The Mn(3)-O(29) bond length is 2.12 Å. The Mn(3)-O(32) bond length is 2.62 Å. The Mn(3)-O(7) bond length is 2.72 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one P(2), one O(12), one O(2), and one O(32) atom. The Mn(4)-P(2) bond length is 1.06 Å. The Mn(4)-O(12) bond length is 2.45 Å. The Mn(4)-O(2) bond length is 1.78 Å. The Mn(4)-O(32) bond length is 2.10 Å. In the fifth Mn site, Mn(5) is bonded in a 1-coordinate geometry to one O(13) and one O(17) atom. The Mn(5)-O(13) bond length is 1.70 Å. The Mn(5)-O(17) bond length is 0.98 Å. In the sixth Mn site, Mn(6) is bonded in a 4-coordinate geometry to one Ca(2), one P(6), one O(20), and one O(31) atom. The Mn(6)-P(6) bond length is 1.94 Å. The Mn(6)-O(20) bond length is 2.25 Å. The Mn(6)-O(31) bond length is 2.01 Å. In the seventh Mn site, Mn(7) is bonded in a 2-coordinate geometry to one P(5), one O(12), and one O(6) atom. The Mn(7)-P(5) bond length is 2.20 Å. The Mn(7)-O(12) bond length is 2.16 Å. The Mn(7)-O(6) bond length is 1.98 Å. In the eighth Mn site, Mn(8) is bonded in a 2-coordinate geometry to one O(14), one O(18), one O(21), one O(25), and one O(6) atom. The Mn(8)-O(14) bond length is 1.50 Å. The Mn(8)-O(18) bond length is 1.51 Å. The Mn(8)-O(21) bond length is 1.83 Å. The Mn(8)-O(25) bond length is 2.06 Å. The Mn(8)-O(6) bond length is 2.04 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Ca(4) and one O(30) atom. The P(1)-O(30) bond length is 2.34 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Mn(4), one O(30), and one O(32) atom. The P(2)-O(30) bond length is 1.87 Å. The P(2)-O(32) bond length is 1.89 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the fourth P site, P(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1), one P(8), and one O(1) atom. The P(4)-P(8) bond length is 0.38 Å. The P(4)-O(1) bond length is 1.61 Å. In the fifth P site, P(5) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(7), one O(15), one O(18), one O(21), and one O(6) atom. The P(5)-O(15) bond length is 1.55 Å. The P(5)-O(18) bond length is 2.19 Å. The P(5)-O(21) bond length is 1.94 Å. The P(5)-O(6) bond length is 2.05 Å. In the sixth P site, P(6) is bonded in a 4-coordinate geometry to one Mn(3), one Mn(6), one O(1), one O(31), and one O(7) atom. The P(6)-O(1) bond length is 1.61 Å. The P(6)-O(31) bond length is 1.95 Å. The P(6)-O(7) bond length is 2.48 Å. In the seventh P site, P(7) is bonded in a 2-coordinate geometry to one O(19) and one O(24) atom. The P(7)-O(19) bond length is 2.08 Å. The P(7)-O(24) bond length is 1.96 Å. In the eighth P site, P(8) is bonded in a 2-coordinate geometry to one Mn(3), one P(4), and one O(15) atom. The P(8)-O(15) bond length is 2.04 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(3), one P(4), and one P(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(4), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(3) and one O(23) atom. The O(3)-O(23) bond length is 2.00 Å. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one O(27) atom. The O(4)-O(27) bond length is 0.47 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one O(28) atom. The O(5)-O(28) bond length is 1.26 Å. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(3), one Mn(7), one Mn(8), one P(5), and one O(18) atom. The O(6)-O(18) bond length is 1.52 Å. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Ca(2), one Mn(3), one P(6), one O(10), one O(14), one O(21), and one O(31) atom. The O(7)-O(10) bond length is 2.04 Å. The O(7)-O(14) bond length is 1.93 Å. The O(7)-O(21) bond length is 2.04 Å. The O(7)-O(31) bond length is 1.74 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ca(2) and one O(26) atom. The O(8)-O(26) bond length is 1.87 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one O(17) atom. The O(9)-O(17) bond length is 0.30 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Mn(1), one O(21), and one O(7) atom. The O(10)-O(21) bond length is 1.89 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ca(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(4) and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ca(1) and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mn(3), one Mn(8), one O(21), one O(25), and one O(7) atom. The O(14)-O(21) bond length is 1.64 Å. The O(14)-O(25) bond length is 1.35 Å. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(1), one P(5), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one O(26) atom. The O(16)-O(26) bond length is 1.78 Å. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Mn(5) and one O(9) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Ca(3), one Mn(8), one P(5), and one O(6) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one P(7) and one O(28) atom. The O(19)-O(28) bond length is 1.06 Å. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Mn(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(8), one P(5), one O(10), one O(14), and one O(7) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Mn(3), one O(29), one O(30), and one O(32) atom. The O(22)-O(29) bond length is 0.68 Å. The O(22)-O(30) bond length is 1.72 Å. The O(22)-O(32) bond length is 1.45 Å. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Ca(3) and one O(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted water-like geometry to one P(7) and one O(28) atom. The O(24)-O(28) bond length is 1.21 Å. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(8), and one O(14) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Ca(2), one O(16), and one O(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one Mn(2) and one O(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted see-saw-like geometry to one Mn(1), one O(19), one O(24), and one O(5) atom. In the twenty-ninth O site, O(29) is bonded in a 2-coordinate geometry to one Mn(3) and one O(22) atom. In the thirtieth O site, O(30) is bonded in a 4-coordinate geometry to one P(1), one P(2), one O(22), and one O(32) atom. The O(30)-O(32) bond length is 1.43 Å. In the thirty-first O site, O(31) is bonded in a 4-coordinate geometry to one Ca(2), one Mn(6), one P(6), and one O(7) atom. In the thirty-second O site, O(32) is bonded in a 4-coordinate geometry to one Mn(3), one Mn(4), one P(2), one O(22), and one O(30) atom.