# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015



data_a
_publ_contact_author_name        'Terence Musho'
_publ_contact_author_email       tdmusho@mail.wvu.edu
loop_
_publ_author_name
_publ_author_address
'Musho, Terence' ''

_cell_length_a                   14.73675860185
_cell_length_b                   14.73675860185
_cell_length_c                   14.73675860185
_cell_angle_alpha                60
_cell_angle_beta                 60
_cell_angle_gamma                90

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.11954 0.88046 0.00000
Zr2 Zr 0.11954 0.11954 0.00000
Zr3 Zr 0.88046 0.11954 0.00000
Zr4 Zr 0.88046 0.88046 0.00000
Zr5 Zr 0.88046 0.88046 0.23908
Zr6 Zr 0.11954 0.11954 0.76092
H7 H 0.40797 0.84828 0.73082
H8 H 0.15172 0.13879 0.26918
H9 H 0.86121 0.42090 0.73082
H10 H 0.57910 0.59203 0.26918
H11 H 0.57910 0.13879 0.26918
H12 H 0.40797 0.42090 0.73082
H13 H 0.15172 0.59203 0.26918
H14 H 0.86121 0.84828 0.73082
H15 H 0.57910 0.59203 0.55970
H16 H 0.40797 0.84828 0.01293
H17 H 0.15172 0.13879 0.44030
H18 H 0.86121 0.42090 0.98707
H19 H 0.40797 0.42090 0.44030
H20 H 0.15172 0.59203 0.98707
H21 H 0.86121 0.84828 0.55970
H22 H 0.57910 0.13879 0.01293
H23 H 0.40797 0.13879 0.44030
H24 H 0.15172 0.42090 0.98707
H25 H 0.86121 0.59203 0.55970
H26 H 0.57910 0.84828 0.01293
H27 H 0.57910 0.84828 0.55970
H28 H 0.40797 0.13879 0.01293
H29 H 0.15172 0.42090 0.44030
H30 H 0.86121 0.59203 0.98707
H31 H 0.28361 0.09454 0.81093
H32 H 0.90546 0.09454 0.18907
H33 H 0.90546 0.09454 0.81093
H34 H 0.90546 0.71639 0.18907
C35 C 0.44635 0.91117 0.62931
C36 C 0.08883 0.07566 0.37069
C37 C 0.92434 0.45952 0.62931
C38 C 0.54048 0.55365 0.37069
C39 C 0.54048 0.07566 0.37069
C40 C 0.44635 0.45952 0.62931
C41 C 0.08883 0.55365 0.37069
C42 C 0.92434 0.91117 0.62931
C43 C 0.54048 0.55365 0.53518
C44 C 0.44635 0.91117 0.01317
C45 C 0.08883 0.07566 0.46482
C46 C 0.92434 0.45952 0.98683
C47 C 0.44635 0.45952 0.46482
C48 C 0.08883 0.55365 0.98683
C49 C 0.92434 0.91117 0.53518
C50 C 0.54048 0.07566 0.01317
C51 C 0.44635 0.07566 0.46482
C52 C 0.08883 0.45952 0.98683
C53 C 0.92434 0.55365 0.53518
C54 C 0.54048 0.91117 0.01317
C55 C 0.54048 0.91117 0.53518
C56 C 0.44635 0.07566 0.01317
C57 C 0.08883 0.45952 0.46482
C58 C 0.92434 0.55365 0.98683
C59 C 0.00417 0.69989 0.30427
C60 C 0.30011 0.30844 0.69573
C61 C 0.69156 0.99583 0.30427
C62 C 0.00417 0.99583 0.69573
C63 C 0.00417 0.30844 0.69573
C64 C 0.00417 0.99583 0.30427
C65 C 0.30011 0.99583 0.69573
C66 C 0.69156 0.69989 0.30427
C67 C 0.00417 0.69989 0.99167
C68 C 0.69156 0.99583 0.00833
C69 C 0.30011 0.99583 0.00833
C70 C 0.00417 0.30844 0.99167
C71 C 0.39918 0.99378 0.59460
C72 C 0.00622 0.99378 0.40540
C73 C 0.00622 0.41162 0.59460
C74 C 0.58838 0.60082 0.40540
C75 C 0.58838 0.99378 0.40540
C76 C 0.39918 0.41162 0.59460
C77 C 0.00622 0.60082 0.40540
C78 C 0.00622 0.99378 0.59460
C79 C 0.39918 0.99378 0.01244
C80 C 0.00622 0.41162 0.98756
C81 C 0.00622 0.60082 0.98756
C82 C 0.58838 0.99378 0.01244
O83 O 0.26179 0.92030 0.81234
O84 O 0.07970 0.07413 0.18766
O85 O 0.92587 0.26736 0.81234
O86 O 0.73264 0.73821 0.18766
O87 O 0.73264 0.07413 0.18766
O88 O 0.26179 0.26736 0.81234
O89 O 0.07970 0.73821 0.18766
O90 O 0.92587 0.92030 0.81234
O91 O 0.73264 0.73821 0.34149
O92 O 0.26179 0.92030 0.00557
O93 O 0.07970 0.07413 0.65851
O94 O 0.92587 0.26736 0.99443
O95 O 0.26179 0.26736 0.65851
O96 O 0.07970 0.73821 0.99443
O97 O 0.92587 0.92030 0.34149
O98 O 0.73264 0.07413 0.00557
O99 O 0.26179 0.07413 0.65851
O100 O 0.07970 0.26736 0.99443
O101 O 0.92587 0.73821 0.34149
O102 O 0.73264 0.92030 0.00557
O103 O 0.73264 0.92030 0.34149
O104 O 0.26179 0.07413 0.00557
O105 O 0.07970 0.26736 0.65851
O106 O 0.92587 0.73821 0.99443
O107 O 0.93239 0.79716 0.13523
O108 O 0.20284 0.06761 0.86477
O109 O 0.93239 0.06761 0.13523
O110 O 0.93239 0.06761 0.86477
O111 O 0.04973 0.14920 0.90053
O112 O 0.85080 0.95027 0.09947
O113 O 0.04973 0.95027 0.90053
O114 O 0.04973 0.95027 0.09947
