#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017205.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_9017205
loop_
_publ_author_name
'Vignola, P.'
'Hatert, F.'
'Rotiroti, N.'
'Nestola, F.'
'Risplendente, A.'
'Vanini, F.'
_publ_section_title
;
 Jahnsite-(MnMnFe), Mn2+Mn2+Fe22+Fe23+(PO4)4(OH)2*8H2O, a new phosphate mineral
 from the Malpensata pegmatite, Olgiasca, Colico municipality, Lecco province, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              225
_journal_page_last               233
_journal_volume                  57
_journal_year                    2019
_chemical_compound_source
'the Malpensata pegmatite, Olgiasca, Lecco province, Italy'
_chemical_formula_sum            'Ca0.25 Fe4 H18 Mn1.4 Na0.05 O26 P4'
_chemical_name_mineral           Jahnsite-(MnMnFe)
_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                 112.059
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1559
_cell_length_b                   7.1478
_cell_length_c                   10.0209
_cell_volume                     1006.111
_database_code_amcsd             0020874
_exptl_crystal_density_diffrn    2.870
_cod_data_source_file            inputs/fixed/downloads/07/07417.cif
_cod_data_source_block           07417
_cod_original_formula_sum        '(Mn1.4 Ca.25 Na.05) Fe4 P4 O26 H18'
_cod_database_code               9017205
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
MnX 0.25000 0.96930 0.00000 0.40000 0.02270 Mn 0
CaX 0.25000 0.96930 0.00000 0.25000 0.02270 Ca 0
NaX 0.25000 0.96930 0.00000 0.05000 0.02270 Na 0
MnM1 0.25000 0.47030 0.00000 1.00000 0.01880 Mn 0
Fe1M2 0.50000 0.00000 0.50000 1.00000 0.01940 Fe 0
Fe2M2 0.25000 0.50604 0.50000 1.00000 0.01540 Fe 0
Fe3M3 0.00000 0.00000 0.00000 1.00000 0.01280 Fe 0
Fe4M3 0.00000 0.50000 0.00000 1.00000 0.01110 Fe 0
P1 0.18420 0.25664 0.19095 1.00000 0.01470 P 0
P2 0.08558 0.75058 0.80245 1.00000 0.01560 P 0
O1 0.26910 0.21060 0.14880 1.00000 0.03900 O 0
O2 0.21800 0.30060 0.34860 1.00000 0.02950 O 0
O3 0.11570 0.09150 0.15520 1.00000 0.04100 O 0
O4 0.13920 0.42910 0.09410 1.00000 0.01820 O 0
O5 0.19070 0.69230 0.85410 1.00000 0.02570 O 0
O6 0.04950 0.79060 0.64270 1.00000 0.02750 O 0
O7 0.08560 0.92690 0.89150 1.00000 0.02600 O 0
O8 0.02470 0.59550 0.82910 1.00000 0.02360 O 0
O-H 0.02530 0.75060 0.09760 1.00000 0.01690 O 1
Wat1 0.22720 0.72700 0.34480 1.00000 0.03500 O 2
Wat2 0.45140 0.21530 0.33970 1.00000 0.03600 O 2
Wat3 0.63320 0.98880 0.47280 1.00000 0.03400 O 2
Wat4 0.39780 0.51290 0.52260 1.00000 0.02800 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
;
2023-05-10T18:57:56+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 0020874
