#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/28/9002870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002870
loop_
_publ_author_name
'Groat, L. A.'
'Chakoumakos, B. C.'
'Brouwer, D. H.'
'Hoffman, C. M.'
'Fyfe, C. A.'
'Morell, H.'
'Schultz, A. J.'
_publ_section_title
;The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution: A
 combined powder and single-crystal neutron diffraction and solid-state Li
 MAS, CP MAS, and REDOR NMR study Sample: from Dunton Gem Min, Oxford County,
 Maine at T = 225 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              195
_journal_page_last               210
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al F0.02 H0.98 Li O4.98 P'
_chemical_name_mineral           Montebrasite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                91.320
_cell_angle_beta                 117.953
_cell_angle_gamma                91.778
_cell_length_a                   6.7198
_cell_length_b                   7.7149
_cell_length_c                   7.0249
_cell_formula_units_Z            4
_cell_volume                     321.254
_database_code_amcsd             0002959
_diffrn_ambient_temperature      225
_exptl_crystal_density_diffrn    3.017
_cod_original_formula_sum        'P Al O4.98 F.02 H.98 Li'
_cod_database_code               9002870
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-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
P 0.98380 0.34220 0.26690 1.00000 0.00390
Al1 0.00000 0.00000 0.00000 1.00000 0.00430
Al2 0.00000 0.00000 0.50000 1.00000 0.00410
O1 -0.31800 0.01510 -0.16030 1.00000 0.00620
O2 0.29810 0.05870 0.57360 1.00000 0.00620
O3 0.10160 -0.22360 -0.38990 1.00000 0.00550
O4 0.02630 0.23600 0.10380 1.00000 0.00640
O 0.04840 0.08930 -0.22570 0.98000 0.00520
F 0.04840 0.08930 -0.22570 0.02000 0.00520
H 0.20520 0.13360 0.84700 0.98000 0.01970
Li1 0.06400 -0.31700 0.28000 0.19000 0.01000
Li2 0.07200 -0.32160 0.31900 0.81000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002959
