#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017206.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_9017206
loop_
_publ_author_name
'Vignola, P.'
'Hatert, F.'
'Baijot, M.'
'Rotiroti, N.'
'Risplendente, A.'
'Varvello, S.'
_publ_section_title
;
 Jahnsite-(MnMnMg), Mn2+Mn2+Mg2+2Fe3+2(PO4)4(OH)2*8H2O, a new phosphate mineral
 species from Sapucaia pegmatite, Sapucaia Do Norte, Galileia, Minas Gerais, Brazil
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              363
_journal_page_last               370
_journal_volume                  57
_journal_year                    2019
_chemical_compound_source
'Sapucaia pegmatite, Sapucaia Do Norte, Galileia, Minas Gerais, Brazil'
_chemical_formula_sum
'Al0.36 Ca0.25 Fe1.85 H22 Mg1.26 Mn2.02 Na0.2 O26 P4'
_chemical_name_mineral           Jahnsite-(MnMnMg)
_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                 111.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.177
_cell_length_b                   7.176
_cell_length_c                   10.006
_cell_volume                     1017.306
_database_code_amcsd             0020873
_exptl_crystal_density_diffrn    2.714
_cod_data_source_file            inputs/fixed/downloads/07/07418.cif
_cod_data_source_block           07418
_cod_original_formula_sum
'Mn2.02 Ca.25 Na.2 Mg1.26 Fe1.85 Al.36 P4 O26 H22'
_cod_database_code               9017206
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 0.96792 0.00000 0.50000 0.02510 Mn 0
CaX 0.25000 0.96792 0.00000 0.25000 0.02510 Ca 0
NaX 0.25000 0.96792 0.00000 0.20000 0.02510 Na 0
MnM1 0.25000 0.47096 0.00000 1.00000 0.02040 Mn 0
Mg1M2 0.00000 0.00000 0.50000 0.63000 0.02100 Mg 0
Mn1M2 0.00000 0.00000 0.50000 0.26000 0.02100 Mn 0
Fe1M2 0.00000 0.00000 0.50000 0.10000 0.02100 Fe 0
Mg2M2 0.25000 0.50252 0.50000 0.63000 0.01950 Mg 0
Mn2M2 0.25000 0.50252 0.50000 0.26000 0.01950 Mn 0
Fe2M2 0.25000 0.50252 0.50000 0.11000 0.01950 Fe 0
Fe1M3 0.00000 0.00000 0.00000 0.82000 0.01610 Fe 0
Al1M3 0.00000 0.00000 0.00000 0.18000 0.01610 Al 0
Fe2M3 0.00000 0.50000 0.00000 0.82000 0.01580 Fe 0
Al2M3 0.00000 0.50000 0.00000 0.18000 0.01580 Al 0
P1 0.18375 0.25857 0.18949 1.00000 0.01790 P 0
P2 0.08308 0.74765 0.80000 1.00000 0.01870 P 0
O1a 0.27184 0.22090 0.14980 1.00000 0.04060 O 0
O2a 0.21084 0.29910 0.34700 1.00000 0.03260 O 0
O3a 0.11932 0.08940 0.14810 1.00000 0.04200 O 0
O4a 0.13872 0.43050 0.09140 1.00000 0.02200 O 0
O5a 0.18926 0.69060 0.85550 1.00000 0.02870 O 0
O6a 0.05200 0.78410 0.64030 1.00000 0.02680 O 0
O7a 0.08063 0.92700 0.88550 1.00000 0.03040 O 0
O8a 0.02288 0.59220 0.82820 1.00000 0.02610 O 0
O-h 0.02584 0.75040 0.09610 1.00000 0.02310 O 0
Ow1 0.22580 0.72400 0.34300 1.00000 0.03690 O 0
Ow2 0.44890 0.21520 0.34270 1.00000 0.04210 O 0
Ow3 0.63160 0.99090 0.46720 1.00000 0.04030 O 0
Ow4 0.39350 0.51360 0.51700 1.00000 0.03630 O 0
H 0.00900 0.74900 0.17700 1.00000 0.16600 H 0
H1a 0.25300 0.82500 0.39800 1.00000 0.16600 H 0
H1b 0.15900 0.71900 0.29100 1.00000 0.16600 H 0
H2a 0.42500 0.30000 0.39500 1.00000 0.16600 H 0
H2b 0.39600 0.25700 0.25100 1.00000 0.16600 H 0
H3a 0.61400 -0.00400 0.36500 1.00000 0.16600 H 0
H3b 0.58200 0.02200 0.60700 1.00000 0.16600 H 0
H4a 0.41800 0.61800 0.48700 1.00000 0.16600 H 0
H4b 0.42700 0.45000 0.59900 1.00000 0.16600 H 0
Hx 0.66600 0.89300 0.44200 1.00000 0.16600 H 0
Hy 0.24500 0.70600 0.26300 1.00000 0.16600 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:43:15+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 0020873
