#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017203.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_9017203
loop_
_publ_author_name
'Kampf, A. R.'
'Elliott, P.'
'Nash, B. P.'
'Chiappino, L.'
'Varvello, S.'
_publ_section_title
;
 Jahnsite-(NaMnMg), a new jahnsite-group mineral from the Sapucaia mine, Brazil
 and the White Rock No. 2 quarry, Australia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              871
_journal_page_last               882
_journal_volume                  56
_journal_year                    2018
_chemical_compound_source        'Sapucaia mine, Brazil'
_chemical_formula_sum
'Al0.164 Ca0.277 Fe2.454 H18 Mg1.545 Mn0.961 Na0.569 O26 P4'
_chemical_name_mineral           Jahnsite-(NaMnMg)
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.640
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1045
_cell_length_b                   7.1629
_cell_length_c                   9.8949
_cell_volume                     1001.835
_database_code_amcsd             0020883
_exptl_crystal_density_diffrn    2.698
_cod_data_source_file            inputs/fixed/downloads/07/07415.cif
_cod_data_source_block           07415
_cod_original_formula_sum
'Na.569 Ca.277 Mn.961 Fe2.454 Mg1.545 Al.164 P4 O26 H18'
_cod_database_code               9017203
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,-z
1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaX 0.25000 0.97021 0.00000 0.56900 0.02640 Na 0
CaX 0.25000 0.97021 0.00000 0.27700 0.02640 Ca 0
MnX 0.25000 0.97021 0.00000 0.15400 0.02640 Mn 0
MnM1 0.25000 0.47232 0.00000 0.60100 0.01254 Mn 0
FeM1 0.25000 0.47232 0.00000 0.37500 0.01254 Fe 0
MgM1 0.25000 0.47232 0.00000 0.02400 0.01254 Mg 0
MgM2a 0.50000 0.00000 0.50000 0.71200 0.01740 Mg 0
MnM2a 0.50000 0.00000 0.50000 0.15100 0.01740 Mn 0
FeM2a 0.50000 0.00000 0.50000 0.13700 0.01740 Fe 0
MgM2b 0.25000 0.50365 0.50000 0.80900 0.01400 Mg 0
FeM2b 0.25000 0.50365 0.50000 0.10600 0.01400 Fe 0
MnM2b 0.25000 0.50365 0.50000 0.05500 0.01400 Mn 0
FeM3a 0.00000 0.00000 0.00000 0.89600 0.01090 Fe 0
AlM3a 0.00000 0.00000 0.00000 0.10400 0.01090 Al 0
FeM3b 0.00000 0.50000 0.00000 0.94000 0.01133 Fe 0
AlM3b 0.00000 0.50000 0.00000 0.06000 0.01133 Al 0
P1 0.18573 0.26411 0.18734 1.00000 0.01379 P 0
P2 0.08097 0.74458 0.79732 1.00000 0.01281 P 0
O1 0.27677 0.23990 0.15030 1.00000 0.02960 O 0
O2 0.20817 0.30550 0.34430 1.00000 0.02430 O 0
O3 0.12452 0.09100 0.14250 1.00000 0.02720 O 0
O4 0.13985 0.43430 0.08528 1.00000 0.01740 O 0
O5 0.18557 0.67870 0.85800 1.00000 0.02410 O 0
O6 0.05501 0.78220 0.63770 1.00000 0.02140 O 0
O7 0.07671 0.92390 0.87932 1.00000 0.02180 O 0
O8 0.01684 0.59290 0.82168 1.00000 0.02010 O 0
O-h 0.02733 0.75080 0.09720 1.00000 0.01740 O 0
H 0.00000 0.75200 0.15100 1.00000 0.02600 H 0
OW1 0.22565 0.72370 0.34330 1.00000 0.03070 O 0
H1A 0.25800 0.72600 0.29200 1.00000 0.03700 H 0
H1B 0.17050 0.74600 0.27100 1.00000 0.03700 H 0
OW2 0.44911 0.21410 0.34620 1.00000 0.03490 O 0
H2A 0.47300 0.23200 0.28400 1.00000 0.04200 H 0
H2B 0.39260 0.21400 0.28300 1.00000 0.04200 H 0
OW3 0.62887 0.98990 0.45980 1.00000 0.03500 O 0
H3A 0.65500 1.00700 0.54100 1.00000 0.04200 H 0
H3B 0.64300 0.91400 0.42000 1.00000 0.04200 H 0
OW4 0.39097 0.51310 0.51590 1.00000 0.02650 O 0
H4A 0.40500 0.59100 0.47800 1.00000 0.03200 H 0
H4B 0.42500 0.47700 0.58700 1.00000 0.03200 H 0
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
;
2023-05-10T18:57:56+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 0020883
