#------------------------------------------------------------------------------
#$Date: 2019-05-30 16:01:05 +0300 (Thu, 30 May 2019) $
#$Revision: 1815 $
#$URL: svn://localhost/tcod/cif/20/00/25/20002587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20002587
loop_
_publ_author_name
'Michael Fischer'
_publ_section_title
;
 Template effects on the pressure-dependent behavior of chabazite-type
 fluoroaluminophosphates: a computational approach
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              385
_journal_page_last               401
_journal_paper_doi               10.1007/s00269-018-1010-x
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C5 H9 Al3 F N2 O12 P3'
_chemical_formula_weight         481.995
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             '21:57:01 (GMT+2.0) 22nd October 2017'
_audit_creation_method           'Generated by CASTEP  7.010'
_cell_angle_alpha                87.205749463991026
_cell_angle_beta                 75.128753114153540
_cell_angle_gamma                90.081166829703250
_cell_formula_units_Z            2
_cell_length_a                   9.235382851612190
_cell_length_b                   9.053802650816353
_cell_length_c                   9.327276559456775
_cell_measurement_pressure       0
_cell_volume                     752.806
_cod_data_source_file            AlPO-CHA_DMI_0_0GPa.cif
_cod_data_source_block           AlPO-CHA_DMI_p_0_0GPa
_cod_original_formula_sum        'C5 H9 N2 Al3 F O12 P3'
_tcod_database_code              20002587
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H1 0.036038544977165 0.102152203828606 0.080650967896157 1.000 0
H2 -0.136937253576742 0.103648417142262 0.219355447340996 1.000 0
H3 -0.027704465816520 -0.061091644049644 0.197597744569586 1.000 0
H4 0.213108933854989 -0.062143732964688 0.295900775395553 1.000 0
H5 -0.060524397921344 0.316386031800236 0.359094949783002 1.000 0
H6 0.130252965415175 0.323116396526294 0.546195935834325 1.000 0
H7 0.323159339563280 -0.037119649073396 0.538873163382689 1.000 0
H8 0.313707773867825 0.143515108889300 0.610108903329436 1.000 0
H9 0.435172609036921 0.111820705050400 0.432785496096040 1.000 0
C1 -0.023732486844427 0.059869448029916 0.192000184000965 1.000 0
C2 0.164815113627817 0.040332950425860 0.340077713798960 1.000 0
C3 0.023932297037847 0.239776809972201 0.375663415078988 1.000 0
C4 0.119852166870316 0.244889357352208 0.464967311940473 1.000 0
C5 0.327325629784386 0.081722019785421 0.509981876957320 1.000 0
N1 0.052915538625830 0.111360907233362 0.299616027194521 1.000 0
N2 0.206456208548497 0.119760873672506 0.441302161128731 1.000 0
O1 0.737058057820260 0.501574464612826 0.261467177637173 1.000 0
O2 0.996129635681255 0.650060133968290 0.191886597209715 1.000 0
O3 0.772166117036539 0.744317884133940 0.068210698060675 1.000 0
O4 0.232955149482867 0.527261630480229 0.037874780173786 1.000 0
O5 0.216637487910600 0.611588726963305 0.295792756352355 1.000 0
O6 0.640047336826768 0.244430748664212 0.231969738552132 1.000 0
O7 0.632084283395885 0.976120921634772 0.120697586416160 1.000 0
O8 0.645193646308995 0.321868072715411 0.476677909953894 1.000 0
O9 0.554207042965159 0.796939743857604 0.957249846054724 1.000 0
O10 0.233691816671231 0.797077250111962 0.085262473178926 1.000 0
O11 0.462129086529455 0.437521461496324 0.346581973121624 1.000 0
O12 0.508146142246008 0.742733837844887 0.231873810550016 1.000 0
F1 0.020804569204187 0.608787912431713 0.915582727777644 1.000 0
Al1 0.621304497932862 0.162575805637371 0.073425869799463 1.000 0
Al2 0.866995385675446 0.568727059081673 0.086268515140331 1.000 0
Al3 0.386007994955234 0.614066307628301 0.344194109107522 1.000 0
P1 0.619012295271254 0.811599018640420 0.092979630373791 1.000 0
P2 0.623183976368001 0.380544170715909 0.325913096842395 1.000 0
P3 0.166489806895077 0.641599517655892 0.150466463467787 1.000 0