(xtalinfo-

(-spacegroup 176 Hexagonal: P63/m)

(-unitcell 941.8,941.8,688.3,90,90,120)

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(-data XTL)

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)

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 (-2  Ca2,u,v,1/4, (u=.246) (v=-.007))

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(bondinfo- 

7 H3 H4 H5

17 H7

22 H14 H15 H16

31 H22

39 H27 H28 H30

40 H13 H29 H32

47 H39

49 H40

52 H43 H44 H46

53 H26 H45 H48

60 H52

63 H53

64 H57 H59

65 H56 H58

69 H64

73 H64

74 H65

76 H65

78 H70 H72

79 H68 H71 H77

80 H78

81 H78

83 H79

)

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(structure !Ca2'01

O3'01

O3'02

O3'03

O4'01

O3'05

O2'04

O1'07)

(define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) ] )

(shape AX7?)

(distance Ca2'01-O4'01 235.048)%d

(distance Ca2'01-O2'04 235.269)%f

(distance Ca2'01-O3'03 237.668)%c

(distance Ca2'01-O3'02 237.668)%b

(distance Ca2'01-O3'05 250.528)%e

(distance Ca2'01-O3'01 250.528)%a

(distance Ca2'01-O1'07 270.779)%g

(angle O3'05-Ca2'01-O3'01 58.194)%ea

(angle O1'07-Ca2'01-O3'03 71.032)%gc

(angle O1'07-Ca2'01-O3'02 71.032)%gb

(angle O2'04-Ca2'01-O3'05 73.366)%fe

(angle O2'04-Ca2'01-O3'01 73.366)%fa

(angle O3'05-Ca2'01-O3'03 79.266)%ec

(angle O3'02-Ca2'01-O3'01 79.266)%ba

(angle O3'05-Ca2'01-O4'01 82.095)%ed

(angle O4'01-Ca2'01-O3'01 82.095)%da

(angle O2'04-Ca2'01-O3'03 86.319)%fc

(angle O2'04-Ca2'01-O3'02 86.319)%fb

(angle O1'07-Ca2'01-O2'04 102.696)%gf

(angle O4'01-Ca2'01-O3'03 102.753)%dc

(angle O4'01-Ca2'01-O3'02 102.753)%db

(angle O1'07-Ca2'01-O4'01 105.483)%gd

(angle O3'05-Ca2'01-O3'02 136.346)%eb

(angle O3'03-Ca2'01-O3'01 136.346)%ca

(angle O3'03-Ca2'01-O3'02 138.594)%cb

(angle O1'07-Ca2'01-O3'05 150.262)%ge

(angle O1'07-Ca2'01-O3'01 150.262)%ga

(angle O2'04-Ca2'01-O4'01 151.821)%fd

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(bondinfo- 

7 H3 H4 H5

17 H7

22 H14 H15 H16

31 H22

39 H27 H28 H30

40 H13 H29 H32

47 H39

49 H40

52 H43 H44 H46

53 H26 H45 H48

60 H52

63 H53

64 H57 H59

65 H56 H58

69 H64

73 H64

74 H65

76 H65

78 H70 H72

79 H68 H71 H77

80 H78

81 H78

83 H79

)

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(modelinfo-

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% or increase the maximum distance 

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(structure !Ca1'01

O2

O1'01

O3'02

O2'02

O1'05

O3'10

O2'06

O1'07

O3'21)

(define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) (O) (O) ] )

(shape AX9?)

(distance Ca1'01-O1'07 241.421)%h

(distance Ca1'01-O1'05 241.421)%e

(distance Ca1'01-O1'01 241.421)%b

(distance Ca1'01-O2'06 244.843)%g

(distance Ca1'01-O2'02 244.843)%d

(distance Ca1'01-O2 244.843)%a

(distance Ca1'01-O3'10 276.689)%f

(distance Ca1'01-O3'21 276.689)%i

(distance Ca1'01-O3'02 276.689)%c

(angle O3'10-Ca1'01-O2'02 55.682)%fd

(angle O3'21-Ca1'01-O2'06 55.682)%ig

(angle O3'02-Ca1'01-O2 55.682)%ca

(angle O2'06-Ca1'01-O3'10 67.370)%gf

(angle O2'02-Ca1'01-O3'02 67.370)%dc

(angle O3'21-Ca1'01-O2 67.370)%ia

(angle O1'07-Ca1'01-O3'02 69.462)%hc

(angle O3'21-Ca1'01-O1'05 69.462)%ie

(angle O3'10-Ca1'01-O1'01 69.462)%fb

(angle O1'07-Ca1'01-O1'01 75.170)%hb

(angle O1'07-Ca1'01-O1'05 75.170)%he

(angle O1'05-Ca1'01-O1'01 75.170)%eb

(angle O2'06-Ca1'01-O2'02 75.710)%gd

(angle O2'06-Ca1'01-O2 75.710)%ga

(angle O2'02-Ca1'01-O2 75.710)%da

(angle O1'05-Ca1'01-O3'02 86.601)%ec

(angle O1'07-Ca1'01-O3'10 86.601)%hf

(angle O3'21-Ca1'01-O1'01 86.601)%ib

(angle O1'07-Ca1'01-O2'02 92.304)%hd

(angle O2'06-Ca1'01-O1'01 92.304)%gb

(angle O1'05-Ca1'01-O2 92.304)%ea

(angle O3'21-Ca1'01-O3'02 116.690)%ic

(angle O3'21-Ca1'01-O3'10 116.690)%if

(angle O3'10-Ca1'01-O3'02 116.690)%fc

(angle O3'21-Ca1'01-O2'02 123.979)%id

(angle O2'06-Ca1'01-O3'02 123.979)%gc

(angle O3'10-Ca1'01-O2 123.979)%fa

(angle O2'06-Ca1'01-O1'05 124.412)%ge

(angle O2'02-Ca1'01-O1'01 124.412)%db

(angle O1'07-Ca1'01-O2 124.412)%ha

(angle O3'21-Ca1'01-O1'07 143.338)%ih

(angle O3'10-Ca1'01-O1'05 143.338)%fe

(angle O3'02-Ca1'01-O1'01 143.338)%cb

(angle O1'05-Ca1'01-O2'02 153.820)%ed

(angle O1'07-Ca1'01-O2'06 153.820)%hg

(angle O1'01-Ca1'01-O2 153.820)%ba

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    T (ebi) 2 

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        T (hbe) 1 

          F 

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        F 

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        F 

        F 

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(bondinfo- 

7 H3 H4 H5

17 H7

22 H14 H15 H16

31 H22

39 H27 H28 H30

40 H13 H29 H32

47 H39

49 H40

52 H43 H44 H46

53 H26 H45 H48

60 H52

63 H53

64 H57 H59

65 H56 H58

69 H64

73 H64

74 H65

76 H65

78 H70 H72

79 H68 H71 H77

80 H78

81 H78

83 H79

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(modelinfo-

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% Use Options|Larger Environment 

% or increase the maximum distance 

% to check for more around this atom.

(structure !Ca1'02

O1

O2'01

O3'01

O1'03

O2'04

O3'09

O1'06

O2'08

O3'20)

(define ElementNames [ (Ca) (O) (O) (O) (O) (O) (O) (O) (O) (O) ] )

(shape AX9?)

(distance Ca1'02-O1'06 241.421)%g

(distance Ca1'02-O1'03 241.421)%d

(distance Ca1'02-O1 241.421)%a

(distance Ca1'02-O2'04 244.843)%e

(distance Ca1'02-O2'08 244.843)%h

(distance Ca1'02-O2'01 244.843)%b

(distance Ca1'02-O3'09 276.689)%f

(distance Ca1'02-O3'20 276.689)%i

(distance Ca1'02-O3'01 276.689)%c

(angle O3'09-Ca1'02-O2'04 55.682)%fe

(angle O3'20-Ca1'02-O2'08 55.682)%ih

(angle O3'01-Ca1'02-O2'01 55.682)%cb

(angle O2'08-Ca1'02-O3'09 67.370)%hf

(angle O2'04-Ca1'02-O3'01 67.370)%ec

(angle O3'20-Ca1'02-O2'01 67.370)%ib

(angle O3'09-Ca1'02-O1'03 69.462)%fd

(angle O3'20-Ca1'02-O1'06 69.462)%ig

(angle O3'01-Ca1'02-O1 69.462)%ca

(angle O1'06-Ca1'02-O1'03 75.170)%gd

(angle O1'06-Ca1'02-O1 75.170)%ga

(angle O1'03-Ca1'02-O1 75.170)%da

(angle O2'08-Ca1'02-O2'01 75.710)%hb

(angle O2'08-Ca1'02-O2'04 75.710)%he

(angle O2'04-Ca1'02-O2'01 75.710)%eb

(angle O3'20-Ca1'02-O1'03 86.601)%id

(angle O1'06-Ca1'02-O3'01 86.601)%gc

(angle O3'09-Ca1'02-O1 86.601)%fa

(angle O1'06-Ca1'02-O2'01 92.304)%gb

(angle O2'08-Ca1'02-O1'03 92.304)%hd

(angle O2'04-Ca1'02-O1 92.304)%ea

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(angle O3'20-Ca1'02-O3'01 116.690)%ic

(angle O3'09-Ca1'02-O3'01 116.690)%fc

(angle O3'20-Ca1'02-O2'04 123.979)%ie

(angle O2'08-Ca1'02-O3'01 123.979)%hc

(angle O3'09-Ca1'02-O2'01 123.979)%fb

(angle O2'08-Ca1'02-O1'06 124.412)%hg

(angle O2'04-Ca1'02-O1'03 124.412)%ed

(angle O2'01-Ca1'02-O1 124.412)%ba

(angle O1'03-Ca1'02-O3'01 143.338)%dc

(angle O1'06-Ca1'02-O3'09 143.338)%gf

(angle O3'20-Ca1'02-O1 143.338)%ia

(angle O1'06-Ca1'02-O2'04 153.820)%ge

(angle O1'03-Ca1'02-O2'01 153.820)%db

(angle O2'08-Ca1'02-O1 153.820)%ha

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      T (fad) 2 

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        F 

        F 

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        F 

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        F 

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7 H3 H4 H5

17 H7

22 H14 H15 H16

31 H22

39 H27 H28 H30

40 H13 H29 H32

47 H39

49 H40

52 H43 H44 H46

53 H26 H45 H48

60 H52

63 H53

64 H57 H59

65 H56 H58

69 H64

73 H64

74 H65

76 H65

78 h70 h72

79 H68 H71 H77

80 h78

81 h78

83 H79

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% Use Options|Larger Environment 

% or increase the maximum distance 

% to check for more around this atom.

(structure !P'08

O2'08

O3'20

O1'09

O3'26)

(define ElementNames [ (P) (O) (O) (O) (O) ] )

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