#------------------------------------------------------------------------------
#$Date: 2019-06-05 12:02:04 +0300 (Wed, 05 Jun 2019) $
#$Revision: 1862 $
#$URL: svn://localhost/tcod/cif/20/00/26/20002630.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_20002630
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            'C6 H11 Al3 F N2 O12 P3'
_chemical_formula_weight         496.022
_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             '10:53:16 (GMT+2.0) 11th June 2018'
_audit_creation_method           'Generated by CASTEP  7.010'
_cell_angle_alpha                83.538682821453023
_cell_angle_beta                 75.733979499317812
_cell_angle_gamma                90.513499766924483
_cell_formula_units_Z            2
_cell_length_a                   8.895676365095744
_cell_length_b                   9.146901197893433
_cell_length_c                   9.062190087544455
_cell_measurement_pressure       5000000
_cell_volume                     709.577
_cod_data_source_file            AlPO-CHA_TMI_5_0GPa.cif
_cod_data_source_block           AlPO-CHA_TMI_p_5_0GPa
_tcod_database_code              20002630
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 0.371833200590840 0.463018824582570 0.487701841029178 1.000 0
H2 0.229021529309082 0.365189179603123 0.275679001200238 1.000 0
H3 0.008858718815075 0.442150806520102 0.171360290262265 1.000 0
H4 0.031652149283253 0.635084684760517 0.111959703970499 1.000 0
H5 -0.119786638534096 0.567060178322349 0.274010805655095 1.000 0
H6 0.007135151379990 0.852326422977482 0.508330412828233 1.000 0
H7 -0.104910458648673 0.772280358767241 0.400014851702158 1.000 0
H8 0.059596464001532 0.883933857382754 0.304337766551697 1.000 0
H9 0.228599064984801 0.840846584121846 0.563889824604496 1.000 0
H10 0.375441554554394 0.715632498028685 0.584602270077634 1.000 0
H11 0.182634472893561 0.683829393198992 0.700562756048572 1.000 0
C1 0.108615636735800 0.673352383512407 0.395853423882010 1.000 0
C2 0.283135732527260 0.510667138547794 0.436789656394008 1.000 0
C3 0.211305259521061 0.460996395855759 0.335252802769924 1.000 0
C4 -0.000812985735495 0.550909977212727 0.210631817790635 1.000 0
C5 0.013074100777024 0.802727510304589 0.403283511955509 1.000 0
C6 0.253106179136318 0.725716798457020 0.587234431315575 1.000 0
N1 0.103322182754001 0.561906298526035 0.310888752419217 1.000 0
N2 0.218079833416460 0.642272065483889 0.473007856057676 1.000 0
O1 0.780856115786102 0.240631407658960 0.039421522416636 1.000 0
O2 0.556065246160423 0.080277200314251 0.672036774095531 1.000 0
O3 0.275573157219398 0.006321142252602 0.742709116529741 1.000 0
O4 -0.010548345932983 0.144327152037659 0.185664085968016 1.000 0
O5 0.433767329961257 0.658076770280528 0.069830912308619 1.000 0
O6 0.238980782469935 0.023823159397584 0.046651758534000 1.000 0
O7 0.383392907402578 0.170951424938499 0.503610773717447 1.000 0
O8 0.653156028499806 0.460178291688574 0.135707967160316 1.000 0
O9 0.207385212597166 0.117245260124508 0.300528967924309 1.000 0
O10 0.232667802833955 0.294262315113785 0.062865305943869 1.000 0
O11 0.364649519923658 0.273667340760880 0.743014855280968 1.000 0
O12 0.506886427323029 0.223411027567561 0.197737550474874 1.000 0
F1 0.028420136136618 0.109539235351268 0.907661130202027 1.000 0
Al1 0.862516862273347 0.064690697121594 0.078844997356663 1.000 0
Al2 0.620416441398405 0.644343619348370 0.097686239831287 1.000 0
Al3 0.388730997933552 0.101091414516140 0.332762941647962 1.000 0
P1 0.164665009920197 0.141216833972837 0.144629062751062 1.000 0
P2 0.391515114088786 0.130313566182314 0.670045507709184 1.000 0
P3 0.628640599325758 0.314630944226956 0.074262715427550 1.000 0