#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015830.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_9015830
loop_
_publ_author_name
'Yakovenchuk, V. N.'
'Keck, E.'
'Krivovichev, S. V.'
'Pakhomovsky, Y. A.'
'Selivanova, E. A.'
'Mikhailova, J. A.'
'Chernyatieva, A. P.'
'Ivanyuk, G. Y.'
_publ_section_title
;
 Whiteite-(CaMnMn), CaMnMn2Al2[PO4]4(OH)2*8H2O, a new mineral from the
 Hagendorf-Sud granitic pegmatite, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2761
_journal_page_last               2771
_journal_paper_doi               10.1180/minmag.2012.076.7.09
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Hagendorf-Sud granitic pegmatite, Germany'
_chemical_formula_sum
'Al1.84 Ca0.93 Fe0.16 H18 Mg0.04 Mn2.96 O26 P4 Zn0.07'
_chemical_name_mineral           Whiteite-(CaMnMn)
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.740
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.020
_cell_length_b                   6.959
_cell_length_c                   10.137
_cell_volume                     984.199
_database_code_amcsd             0019707
_exptl_crystal_density_diffrn    2.774
_cod_original_cell_volume        984.200
_cod_original_formula_sum
'(Ca.93 Zn.07) Mn2.96 Mg.04 (Al1.84 Fe.16) P4 O26 H18'
_cod_database_code               9015830
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
CaX 0.25000 0.97570 0.00000 0.93000 0.02160 Ca 0
ZnX 0.25000 0.97570 0.00000 0.07000 0.02160 Zn 0
MnM1 0.25000 0.47880 0.00000 0.99000 0.01850 Mn 0
MgM1 0.25000 0.47880 0.00000 0.01000 0.01850 Mg 0
MnM2a 0.50000 0.00000 0.50000 0.97000 0.01560 Mn 0
MgM2a 0.50000 0.00000 0.50000 0.03000 0.01560 Mg 0
MnM2b 0.25000 0.49571 0.50000 1.00000 0.01670 Mn 0
AlM3a 0.00000 0.00000 0.00000 0.87000 0.01250 Al 0
FeM3a 0.00000 0.00000 0.00000 0.13000 0.01250 Fe 0
AlM3b 0.00000 0.50000 0.00000 0.97000 0.01350 Al 0
FeM3b 0.00000 0.50000 0.00000 0.03000 0.01350 Fe 0
P1 0.17754 0.25640 0.18605 1.00000 0.01530 P 0
P2 0.07970 0.74922 0.80459 1.00000 0.01210 P 0
O1 0.26860 0.22980 0.14940 1.00000 0.03360 O 0
O2 0.20160 0.28390 0.34240 1.00000 0.02180 O 0
O3 0.11740 0.07860 0.13570 1.00000 0.04340 O 0
O4 0.13170 0.43510 0.09610 1.00000 0.02420 O 0
O5 0.18900 0.70850 0.85600 1.00000 0.03180 O 0
O6 0.04560 0.77380 0.64500 1.00000 0.02060 O 0
O7 0.07090 0.93400 0.88170 1.00000 0.03410 O 0
O8 0.02790 0.58170 0.84230 1.00000 0.02760 O 0
O-H9 0.02060 0.75080 0.07980 1.00000 0.01260 O 1
Wat10 0.22000 0.72900 0.33910 1.00000 0.03580 O 2
Wat11 0.44960 0.22050 0.33880 1.00000 0.03640 O 2
Wat12 0.63530 0.99750 0.47730 1.00000 0.03540 O 2
Wat13 0.39400 0.51210 0.50990 1.00000 0.03110 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
;
2023-05-10T18:56:24+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 0019707
