#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013734.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_9013734
loop_
_publ_author_name
'Kampf, A. R.'
'Colombo, F.'
'Gonzalez del Tanago, J.'
_publ_section_title
;
 Gayite, a new dufrenite-group mineral from the Gigante granitic pegmatite,
 Cordoba province, Argentina
 Cordoba province, Argentina
;
_journal_name_full               'American Mineralogist'
_journal_page_first              386
_journal_page_last               391
_journal_paper_doi               10.2138/am.2010.3299
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Gigante granitic pegmatite, Punilla department,'
_chemical_formula_sum            'Al1.01 Fe4.06 H10 Mn0.93 Na O24 P4'
_chemical_name_mineral           Gayite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.293
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.975
_cell_length_b                   5.1766
_cell_length_c                   13.929
_cell_volume                     1745.070
_database_code_amcsd             0005031
_exptl_crystal_density_diffrn    3.220
_cod_original_formula_sum        'Na Fe4.06 Al1.01 Mn.93 P4 O24 H10'
_cod_database_code               9013734
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,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Na 0.00000 -0.17040 0.25000 1.00000 0.03400 Na 0
Fe1 0.00000 0.00000 0.00000 0.73000 0.02900 Fe 0
Al1 0.00000 0.00000 0.00000 0.27000 0.02900 Al 0
Mn2 0.25000 0.25000 0.00000 0.93000 0.02800 Mn 0
Fe2 0.25000 0.25000 0.00000 0.07000 0.02800 Fe 0
Fe3 0.15310 -0.01990 0.10950 0.76000 0.02600 Fe 0
Al3 0.15310 -0.01990 0.10950 0.24000 0.02600 Al 0
Fe4 0.13970 -0.22860 0.34950 0.87000 0.02700 Fe 0
Al4 0.13970 -0.22860 0.34950 0.13000 0.02700 Al 0
P1 0.21650 0.26140 0.33090 1.00000 0.03000 P 0
P2 0.07850 0.27070 0.39180 1.00000 0.03400 P 0
O1 0.08790 0.05480 0.32390 1.00000 0.03800 O 0
O2 0.07750 0.53170 0.33910 1.00000 0.03600 O 0
O3 0.02270 0.22780 0.40240 1.00000 0.04000 O 0
O4 0.12410 0.27200 0.49860 1.00000 0.03600 O 0
O-H5 0.16870 0.22850 0.01050 1.00000 0.03600 O 1
O6 0.20740 0.01080 0.38220 1.00000 0.03600 O 0
O7 0.19870 -0.51110 0.38210 1.00000 0.03100 O 0
O-H8 0.12850 -0.26710 0.20100 1.00000 0.03600 O 1
O9 0.17770 0.25480 0.21880 1.00000 0.03600 O 0
O10 0.22410 -0.21250 0.15570 1.00000 0.03400 O 0
O-H11 0.07530 0.13300 0.06760 1.00000 0.03800 O 1
Wat12 0.02320 -0.28970 0.10750 1.00000 0.03600 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
;
2023-05-10T18:54:37+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:51+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH5' -> 'O-H5'
'OH8' -> 'O-H8'
'OH11' -> 'O-H11'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005031
