#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/60/9016092.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_9016092
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
'Favreau, G.'
'Boulliard, J. C.'
'Bourgoin, V.'
_publ_section_title
;
 Angarfite, NaFe3+5(PO4)4(OH)4*4H2O, a new mineral species from the
 Angarf-Sud pegmatite, Morocco: description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              781
_journal_page_last               791
_journal_paper_doi               10.3749/canmin.50.4.781
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'Angarf-Sud pegmatite, Morocco'
_chemical_formula_sum            'Fe3.797 H12 Mg1.203 Na0.365 O24 P4'
_chemical_name_mineral           Angarfite
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7997
_cell_length_b                   17.9081
_cell_length_c                   8.2112
_cell_volume                     1882.157
_database_code_amcsd             0019585
_exptl_crystal_density_diffrn    2.716
_cod_original_formula_sum        'Na.365 (Fe3.797 Mg1.203) P4 O24 H12'
_cod_database_code               9016092
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.47760 0.00000 0.00000 0.36500 0.08900 Na 0
Fe1 0.11879 0.00000 0.00000 0.96100 0.00900 Fe 0
Mg1 0.11879 0.00000 0.00000 0.03900 0.00900 Mg 0
Fe2 0.13261 0.74543 0.81131 0.65600 0.01080 Fe 0
Mg2 0.13261 0.74543 0.81131 0.34400 0.01080 Mg 0
Fe3 0.12964 0.75536 0.20026 0.76200 0.01240 Fe 0
Mg3 0.12964 0.75536 0.20026 0.23800 0.01240 Mg 0
P1 0.96324 0.84964 0.98805 1.00000 0.01030 P 0
P2 0.29583 0.14343 0.00075 1.00000 0.01080 P 0
O1 0.89390 0.82487 0.84880 1.00000 0.01750 O 0
O2 0.99750 0.93072 0.96190 1.00000 0.01480 O 0
O3 0.90340 0.84281 0.15030 1.00000 0.01750 O 0
O4 0.06196 0.79926 0.99850 1.00000 0.01330 O 0
O5 0.22146 0.07858 0.01800 1.00000 0.01900 O 0
O6 0.40855 0.11783 0.99940 1.00000 0.02420 O 0
O7 0.27770 0.19970 0.14260 1.00000 0.01410 O 0
O8 0.27120 0.18688 0.84040 1.00000 0.01480 O 0
O-h1 0.00000 0.69970 0.25000 1.00000 0.01680 O 0
H1 -0.00700 0.65800 0.18600 0.50000 0.02000 H 0
O-h2 0.00000 0.69000 0.75000 1.00000 0.02010 O 0
H2 -0.03600 0.67600 0.84000 0.50000 0.02400 H 0
O-h3 0.17020 0.68182 0.01280 1.00000 0.02250 O 0
H3 0.23700 0.66900 0.00200 1.00000 0.02700 H 0
OW1 0.12720 0.98473 0.24880 1.00000 0.01800 O 0
HW1A 0.10200 1.01600 0.31500 1.00000 0.02200 H 0
HW1B 0.11200 0.93810 0.26800 1.00000 0.02200 H 0
Wat2A 0.65480 0.03350 0.13600 0.50000 0.09200 O 2
Wat2B 0.60400 0.00760 0.21400 0.50000 0.17700 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:41+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019585
